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ENAMINE-ZINC04178362

 MMsINC code: MMs01532477
Type: Neutral
Formula: C16H17ClN2O2S
SMILES:   Clc1ccc(cc1)/C(=N/S(=O)(=O)c1ccc(cc1)C)/N(C)C
InChI:   InChI=1/C16H17ClN2O2S/c1-12-4-10-15(11-5-12)22(20,21)18-16(19(2)3)13-6-8-14(17)9-7-13/h4-11H,1-3H3/b18-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.843 g/mol  logS: -4.77495  SlogP: 3.34552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088132  Sterimol/B1: 3.18788  Sterimol/B2: 4.49961  Sterimol/B3: 4.89054
  Sterimol/B4: 6.23872  Sterimol/L: 15.8878 
 
 Surface and Volume Properties
  Accessible surface: 563.278  Positive charged surface: 304.226  Negative charged surface: 259.052  Volume: 297.25
  Hydrophobic surface: 519.143  Hydrophilic surface: 44.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.