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PUBCHEM-ZINC02171504

 MMsINC code: MMs02880246
Type: Neutral
Formula: C17H12Cl2N2S3
SMILES:   Clc1ccc(Sc2nc(SC)nc(Sc3ccc(Cl)cc3)c2)cc1
InChI:   InChI=1/C17H12Cl2N2S3/c1-22-17-20-15(23-13-6-2-11(18)3-7-13)10-16(21-17)24-14-8-4-12(19)5-9-14/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.401 g/mol  logS: -9.6925  SlogP: 6.8077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856133  Sterimol/B1: 2.55449  Sterimol/B2: 3.43966  Sterimol/B3: 4.06603
  Sterimol/B4: 7.27825  Sterimol/L: 17.6207 
 
 Surface and Volume Properties
  Accessible surface: 615.704  Positive charged surface: 238.817  Negative charged surface: 376.887  Volume: 344.375
  Hydrophobic surface: 480.905  Hydrophilic surface: 134.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.