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ENAMINE-ZINC02625072

MMsINC code: MMs01258124

Type: Neutral
Formula: C17H18ClN3O4S
SMILES:   Clc1cc(OC)c(Nc2oc3c(n2)cc(S(=O)(=O)N(C)C)cc3)cc1C
InChI:   InChI=1/C17H18ClN3O4S/c1-10-7-13(16(24-4)9-12(10)18)19-17-20-14-8-11(5-6-15(14)25-17)26(22,23)21(2)3/h5-9H,1-4H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.5335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.867 g/mol  logS: -5.09565  SlogP: 3.79212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357873  Sterimol/B1: 2.05151  Sterimol/B2: 3.02193  Sterimol/B3: 4.11963
  Sterimol/B4: 8.47524  Sterimol/L: 17.5751 
 
 Surface and Volume Properties
  Accessible surface: 622.609  Positive charged surface: 394.363  Negative charged surface: 228.246  Volume: 337.625
  Hydrophobic surface: 497.981  Hydrophilic surface: 124.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.