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PUBCHEM-ZINC06483662

 MMsINC code: MMs03759976
Type: Neutral
Formula: C16H17ClN2O2S
SMILES:   Clc1ccc(\N=C(\S)/c2ccoc2C)cc1\C=N\OC(C)C
InChI:   InChI=1/C16H17ClN2O2S/c1-10(2)21-18-9-12-8-13(4-5-15(12)17)19-16(22)14-6-7-20-11(14)3/h4-10H,1-3H3,(H,19,22)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.843 g/mol  logS: -6.18725  SlogP: 5.00842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558038  Sterimol/B1: 2.46824  Sterimol/B2: 2.47583  Sterimol/B3: 5.12367
  Sterimol/B4: 6.55901  Sterimol/L: 18.7724 
 
 Surface and Volume Properties
  Accessible surface: 587.956  Positive charged surface: 314.6  Negative charged surface: 273.356  Volume: 311.625
  Hydrophobic surface: 455.389  Hydrophilic surface: 132.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.