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PUBCHEM-ZINC05800103

 MMsINC code: MMs03391685
Type: Neutral
Formula: C17H14ClNS
SMILES:   Clc1ccccc1Cc1ccsc1Nc1ccccc1
InChI:   InChI=1/C17H14ClNS/c18-16-9-5-4-6-13(16)12-14-10-11-20-17(14)19-15-7-2-1-3-8-15/h1-11,19H,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.825 g/mol  logS: -5.50743  SlogP: 5.73587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162512  Sterimol/B1: 3.43763  Sterimol/B2: 4.37259  Sterimol/B3: 4.41311
  Sterimol/B4: 6.58509  Sterimol/L: 13.6387 
 
 Surface and Volume Properties
  Accessible surface: 508.004  Positive charged surface: 244.921  Negative charged surface: 263.083  Volume: 282
  Hydrophobic surface: 505.848  Hydrophilic surface: 2.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.