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PUBCHEM-ZINC01119818

 MMsINC code: MMs02774023
Type: Neutral
Formula: C15H12Cl2N2O2S
SMILES:   Clc1c(NC(=S)Nc2cc(ccc2)C(OC)=O)cccc1Cl
InChI:   InChI=1/C15H12Cl2N2O2S/c1-21-14(20)9-4-2-5-10(8-9)18-15(22)19-12-7-3-6-11(16)13(12)17/h2-8H,1H3,(H2,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.245 g/mol  logS: -6.319  SlogP: 4.5889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708666  Sterimol/B1: 2.19319  Sterimol/B2: 4.29779  Sterimol/B3: 4.52788
  Sterimol/B4: 7.87896  Sterimol/L: 16.5367 
 
 Surface and Volume Properties
  Accessible surface: 568.398  Positive charged surface: 283.341  Negative charged surface: 285.057  Volume: 296.5
  Hydrophobic surface: 454.643  Hydrophilic surface: 113.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.