ChemDB: Chemical Search
Download
Chemical ID: 3937707
Chemical ID:
3937707
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c(=O)[nH]c(n3)SCC(=O)Nc4cccc(c4)OC)C1
InChi [?]:
InChI=1/C20H21N3O3S2/c1-11-6-7-14-15(8-11)28-19-17(14)18(25)22-20(23-19)27-10-16(24)21-12-4-3-5-13(9-12)26-2/h3-5,9,11H,6-8,10H2,1-2H3,(H,21,24)(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,27,22,21,23,3,4,28,25,16,2,20,24,5,6,17,9,10,8,13,19,12,14,18,11,26,15,7/rA:28cCCCCCCSCCCONCNSCCONCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s26;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O3S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1838 |
Area: | 622.745 |
Solvation: | -4.38486 |
Coulombic: | -54.5938 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.531 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.07 |
LogP (Chemaxon): | 3.94 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|