ChemDB: Chemical Search
Download
Chemical ID: 4888076
Chemical ID:
4888076
Name [?]:
None
SMILES [?]:
CCCSc1c2c(c3cc4c(nc3s2)CC(OC4)(C)C)nc(n1)C
InChi [?]:
InChI=1/C18H21N3OS2/c1-5-6-23-17-15-14(19-10(2)20-17)12-7-11-9-22-18(3,4)8-13(11)21-16(12)24-15/h7H,5-6,8-9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,19,20,2,3,9,15,18,22,10,8,11,7,6,13,5,16,21,23,12,17,4,14/E:(3,4)/rA:24nCCCSCCCCCCCNCSCCOCCCNCNC/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s11;s15;s16;s10s17;s16;s16;s7;d21;d5s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N3OS2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4081 |
Area: | 558.079 |
Solvation: | -2.54388 |
Coulombic: | -25.4221 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 359.511 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.15 |
LogP (Chemaxon): | 5.13 |
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 |
---|