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PUBCHEM-ZINC03257581

 MMsINC code: MMs03009906
Type: Neutral
Formula: C17H11Cl3N2OS
SMILES:   Clc1cc(Cl)cc(Cl)c1NC(=O)CSc1nc2c(cc1)cccc2
InChI:   InChI=1/C17H11Cl3N2OS/c18-11-7-12(19)17(13(20)8-11)22-15(23)9-24-16-6-5-10-3-1-2-4-14(10)21-16/h1-8H,9H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.713 g/mol  logS: -7.50538  SlogP: 5.9258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404197  Sterimol/B1: 3.45853  Sterimol/B2: 4.6699  Sterimol/B3: 4.81282
  Sterimol/B4: 6.09883  Sterimol/L: 19.3957 
 
 Surface and Volume Properties
  Accessible surface: 611.329  Positive charged surface: 228.486  Negative charged surface: 377.364  Volume: 324.75
  Hydrophobic surface: 520.616  Hydrophilic surface: 90.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.