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PUBCHEM-ZINC05833244

 MMsINC code: MMs03406629
Type: Neutral
Formula: C16H16ClNO2S
SMILES:   Clc1ccc(NC(=O)c2ccsc2C)cc1OC\C=C\C
InChI:   InChI=1/C16H16ClNO2S/c1-3-4-8-20-15-10-12(5-6-14(15)17)18-16(19)13-7-9-21-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,19)/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.828 g/mol  logS: -4.93331  SlogP: 4.91712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382578  Sterimol/B1: 2.82406  Sterimol/B2: 3.53477  Sterimol/B3: 3.97405
  Sterimol/B4: 7.68393  Sterimol/L: 16.8585 
 
 Surface and Volume Properties
  Accessible surface: 578.231  Positive charged surface: 287.422  Negative charged surface: 290.808  Volume: 295.25
  Hydrophobic surface: 514.097  Hydrophilic surface: 64.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.