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KEYORGANICS-ZINC03118871

 MMsINC code: MMs02112768
Type: Neutral
Formula: C15H11ClN2O2S2
SMILES:   Clc1ccccc1CS(=O)(=O)c1snnc1-c1ccccc1
InChI:   InChI=1/C15H11ClN2O2S2/c16-13-9-5-4-8-12(13)10-22(19,20)15-14(17-18-21-15)11-6-2-1-3-7-11/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.85 g/mol  logS: -5.42847  SlogP: 4.0988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478937  Sterimol/B1: 2.54293  Sterimol/B2: 2.94197  Sterimol/B3: 3.39224
  Sterimol/B4: 8.59283  Sterimol/L: 13.7035 
 
 Surface and Volume Properties
  Accessible surface: 509.467  Positive charged surface: 228.104  Negative charged surface: 281.363  Volume: 287.75
  Hydrophobic surface: 423.417  Hydrophilic surface: 86.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.