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KEYORGANICS-ZINC03118872

 MMsINC code: MMs02112769
Type: Neutral
Formula: C15H10Cl2N2O2S2
SMILES:   Clc1cc(Cl)ccc1CS(=O)(=O)c1snnc1-c1ccccc1
InChI:   InChI=1/C15H10Cl2N2O2S2/c16-12-7-6-11(13(17)8-12)9-23(20,21)15-14(18-19-22-15)10-4-2-1-3-5-10/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.295 g/mol  logS: -6.16276  SlogP: 4.7522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475893  Sterimol/B1: 2.54624  Sterimol/B2: 2.94201  Sterimol/B3: 3.39987
  Sterimol/B4: 8.62017  Sterimol/L: 14.6718 
 
 Surface and Volume Properties
  Accessible surface: 535.731  Positive charged surface: 206.744  Negative charged surface: 328.987  Volume: 303.5
  Hydrophobic surface: 449.681  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.