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PUBCHEM-ZINC05060291

 MMsINC code: MMs03194933
Type: Neutral
Formula: C10H8ClFN2S2
SMILES:   Clc1cc(F)ccc1CSc1sc(nn1)C
InChI:   InChI=1/C10H8ClFN2S2/c1-6-13-14-10(16-6)15-5-7-2-3-8(12)4-9(7)11/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.771 g/mol  logS: -5.13395  SlogP: 4.19772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263949  Sterimol/B1: 2.77326  Sterimol/B2: 3.63169  Sterimol/B3: 3.70166
  Sterimol/B4: 4.74154  Sterimol/L: 15.491 
 
 Surface and Volume Properties
  Accessible surface: 457.461  Positive charged surface: 178.714  Negative charged surface: 278.747  Volume: 222
  Hydrophobic surface: 377.82  Hydrophilic surface: 79.641
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.