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ENAMINE-ZINC06585486

 MMsINC code: MMs01677995
Type: Neutral
Formula: C15H15ClN2O2S
SMILES:   Clc1ccc(cc1)CN\C=N\S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H15ClN2O2S/c1-12-2-8-15(9-3-12)21(19,20)18-11-17-10-13-4-6-14(16)7-5-13/h2-9,11H,10H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.816 g/mol  logS: -4.77722  SlogP: 3.42162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823908  Sterimol/B1: 2.107  Sterimol/B2: 3.61727  Sterimol/B3: 3.62219
  Sterimol/B4: 6.73755  Sterimol/L: 18.346 
 
 Surface and Volume Properties
  Accessible surface: 579.892  Positive charged surface: 289.06  Negative charged surface: 290.832  Volume: 287.625
  Hydrophobic surface: 475.097  Hydrophilic surface: 104.795
 
 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.