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ENAMINE-ZINC03606967

MMsINC code: MMs01522816

Type: Neutral
Formula: C17H19ClN2O3S
SMILES:   Clc1cc(N(S(=O)(=O)c2cc(ccc2)C(=O)NCCC)C)ccc1
InChI:   InChI=1/C17H19ClN2O3S/c1-3-10-19-17(21)13-6-4-9-16(11-13)24(22,23)20(2)15-8-5-7-14(18)12-15/h4-9,11-12H,3,10H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.1976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.869 g/mol  logS: -4.5317  SlogP: 3.3049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660312  Sterimol/B1: 3.48625  Sterimol/B2: 4.65606  Sterimol/B3: 4.68608
  Sterimol/B4: 4.82526  Sterimol/L: 19.5512 
 
 Surface and Volume Properties
  Accessible surface: 614.298  Positive charged surface: 340.754  Negative charged surface: 273.544  Volume: 329.75
  Hydrophobic surface: 497.584  Hydrophilic surface: 116.714
 
 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.