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PUBCHEM-ZINC01325391

 MMsINC code: MMs02796975
Type: Neutral
Formula: C17H24ClN3O4S
SMILES:   Clc1ccccc1CC(NC(=O)C)C(=O)NC1CCN(S(=O)(=O)C)CC1
InChI:   InChI=1/C17H24ClN3O4S/c1-12(22)19-16(11-13-5-3-4-6-15(13)18)17(23)20-14-7-9-21(10-8-14)26(2,24)25/h3-6,14,16H,7-11H2,1-2H3,(H,19,22)(H,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.915 g/mol  logS: -2.94312  SlogP: 0.92737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731331  Sterimol/B1: 2.14256  Sterimol/B2: 3.53613  Sterimol/B3: 4.00626
  Sterimol/B4: 8.80824  Sterimol/L: 17.2321 
 
 Surface and Volume Properties
  Accessible surface: 624.747  Positive charged surface: 358.81  Negative charged surface: 265.937  Volume: 357.875
  Hydrophobic surface: 499.038  Hydrophilic surface: 125.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.