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Chemical ID: 4902178
Chemical ID:
4902178
Name [?]:
None
SMILES [?]:
CCN(CC)C(=O)CSc1c2c(c3c4c(c(nc3s2)N5CCCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C24H31N5O2S2/c1-5-28(6-2)17(30)13-32-23-20-19(25-14-26-23)18-15-11-24(3,4)31-12-16(15)21(27-22(18)33-20)29-9-7-8-10-29/h14H,5-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,29,30,2,4,22,23,21,24,28,25,8,32,14,15,6,13,12,11,16,18,10,27,31,33,17,3,20,7,26,9,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:33nCCNCCCOCSCCCCCCCNCSNCCCCCOCCCCNCN/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;s20;s21;s22;s20s23;s15;s25;s26;s14s27;s27;s27;s12;d31;d10s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31N5O2S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4832 |
Area: | 702.971 |
Solvation: | -4.09107 |
Coulombic: | -47.2153 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 485.667 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.37 |
LogP (Chemaxon): | 4.24 |
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.
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