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ENAMINE-ZINC03526572

 MMsINC code: MMs01491856
Type: Neutral
Formula: C15H13ClN2O2S
SMILES:   Cl\C(=C/c1ccccc1)\C=N\NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C15H13ClN2O2S/c16-14(11-13-7-3-1-4-8-13)12-17-18-21(19,20)15-9-5-2-6-10-15/h1-12,18H/b14-11-,17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.8 g/mol  logS: -4.84929  SlogP: 3.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813268  Sterimol/B1: 3.55831  Sterimol/B2: 3.8779  Sterimol/B3: 4.17245
  Sterimol/B4: 5.55333  Sterimol/L: 15.6604 
 
 Surface and Volume Properties
  Accessible surface: 544.472  Positive charged surface: 265.662  Negative charged surface: 278.81  Volume: 282.875
  Hydrophobic surface: 433.446  Hydrophilic surface: 111.026
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.