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IFLAB-ZINC01009649

 MMsINC code: MMs01982897
Type: Neutral
Formula: C10H7ClINO2S2
SMILES:   Ic1ccc(NS(=O)(=O)c2sc(Cl)cc2)cc1
InChI:   InChI=1/C10H7ClINO2S2/c11-9-5-6-10(16-9)17(14,15)13-8-3-1-7(12)2-4-8/h1-6,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.66 g/mol  logS: -5.0488  SlogP: 3.8069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262425  Sterimol/B1: 2.48866  Sterimol/B2: 4.70975  Sterimol/B3: 5.06059
  Sterimol/B4: 5.17526  Sterimol/L: 13.4433 
 
 Surface and Volume Properties
  Accessible surface: 485.786  Positive charged surface: 135.832  Negative charged surface: 349.955  Volume: 247.875
  Hydrophobic surface: 402.41  Hydrophilic surface: 83.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.