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ENAMINE-ZINC05572654

 MMsINC code: MMs01623909
Type: Neutral
Formula: C17H12Cl2N2O2S2
SMILES:   Clc1cc(Cl)ccc1N\C(=N\S(=O)(=O)c1sccc1)\c1ccccc1
InChI:   InChI=1/C17H12Cl2N2O2S2/c18-13-8-9-15(14(19)11-13)20-17(12-5-2-1-3-6-12)21-25(22,23)16-7-4-10-24-16/h1-11H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.333 g/mol  logS: -6.93018  SlogP: 5.3025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938821  Sterimol/B1: 2.4145  Sterimol/B2: 3.76319  Sterimol/B3: 4.04847
  Sterimol/B4: 9.22066  Sterimol/L: 16.5405 
 
 Surface and Volume Properties
  Accessible surface: 607.082  Positive charged surface: 209.835  Negative charged surface: 397.248  Volume: 332.5
  Hydrophobic surface: 548.684  Hydrophilic surface: 58.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.