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ENAMINE-ZINC03367895

 MMsINC code: MMs01399772
Type: Neutral
Formula: C12H9Cl2NO2S
SMILES:   Clc1cc(NC(OCc2sccc2)=O)ccc1Cl
InChI:   InChI=1/C12H9Cl2NO2S/c13-10-4-3-8(6-11(10)14)15-12(16)17-7-9-2-1-5-18-9/h1-6H,7H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.181 g/mol  logS: -4.70694  SlogP: 5.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299513  Sterimol/B1: 2.2988  Sterimol/B2: 3.8829  Sterimol/B3: 4.28135
  Sterimol/B4: 4.30725  Sterimol/L: 17.0114 
 
 Surface and Volume Properties
  Accessible surface: 509.516  Positive charged surface: 204.236  Negative charged surface: 305.28  Volume: 246.375
  Hydrophobic surface: 442.382  Hydrophilic surface: 67.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.