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PUBCHEM-ZINC06424955

 MMsINC code: MMs03724561
Type: Neutral
Formula: C15H16Cl2N2O3S
SMILES:   Clc1cc(SC=2N(COCC)C(=O)NC(=O)C=2CC)cc(Cl)c1
InChI:   InChI=1/C15H16Cl2N2O3S/c1-3-12-13(20)18-15(21)19(8-22-4-2)14(12)23-11-6-9(16)5-10(17)7-11/h5-7H,3-4,8H2,1-2H3,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.276 g/mol  logS: -5.65366  SlogP: 4.2529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37818  Sterimol/B1: 2.31359  Sterimol/B2: 2.529  Sterimol/B3: 6.82383
  Sterimol/B4: 8.85573  Sterimol/L: 12.804 
 
 Surface and Volume Properties
  Accessible surface: 568.066  Positive charged surface: 269.234  Negative charged surface: 298.832  Volume: 314.5
  Hydrophobic surface: 390.844  Hydrophilic surface: 177.222
 
 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.