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KEYORGANICS-ZINC00031525

 MMsINC code: MMs02092194
Type: Neutral
Formula: C13H11ClN2O2S
SMILES:   Clc1cc(NC(=O)C(=S)NCc2occc2)ccc1
InChI:   InChI=1/C13H11ClN2O2S/c14-9-3-1-4-10(7-9)16-12(17)13(19)15-8-11-5-2-6-18-11/h1-7H,8H2,(H,15,19)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.762 g/mol  logS: -5.24826  SlogP: 3.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343821  Sterimol/B1: 2.93754  Sterimol/B2: 3.88859  Sterimol/B3: 4.75376
  Sterimol/B4: 5.76751  Sterimol/L: 15.8953 
 
 Surface and Volume Properties
  Accessible surface: 521.436  Positive charged surface: 221.558  Negative charged surface: 299.878  Volume: 255
  Hydrophobic surface: 385.303  Hydrophilic surface: 136.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.