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Chemical ID: 4593623
Chemical ID:
4593623
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CN2CCc3c(sc4c3c(=O)n(c(n4)SCc5ccccc5)c6ccccc6)C2
InChi [?]:
InChI=1/C29H25N3OS2/c33-28-26-24-16-17-31(18-21-10-4-1-5-11-21)19-25(24)35-27(26)30-29(32(28)23-14-8-3-9-15-23)34-20-22-12-6-2-7-13-22/h1-15H,16-20H2
InChi Info:
AuxInfo=1/0/N:1,26,32,2,6,25,27,31,33,3,5,24,28,30,34,10,9,7,35,22,4,23,29,11,12,15,14,16,19,20,8,18,17,21,13/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35cCCCCCCCNCCCCSCCCONCNSCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s18;s29;d30;s31;d32;d29s33;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H25N3OS2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.2921 |
Area: | 722.38 |
Solvation: | -2.76742 |
Coulombic: | -33.0689 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 495.66 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.8 |
LogP (Chemaxon): | 7.0 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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