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ENAMINE-ZINC06881142

 MMsINC code: MMs01709346
Type: Neutral
Formula: C18H18Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1C(NC(=O)C1N(CCC1)C(=O)c1sccc1)C
InChI:   InChI=1/C18H18Cl2N2O2S/c1-11(13-7-6-12(19)10-14(13)20)21-17(23)15-4-2-8-22(15)18(24)16-5-3-9-25-16/h3,5-7,9-11,15H,2,4,8H2,1H3,(H,21,23)/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.326 g/mol  logS: -5.52033  SlogP: 4.6324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046299  Sterimol/B1: 2.26617  Sterimol/B2: 2.49558  Sterimol/B3: 4.97304
  Sterimol/B4: 7.47722  Sterimol/L: 19.0718 
 
 Surface and Volume Properties
  Accessible surface: 616.586  Positive charged surface: 288.887  Negative charged surface: 327.699  Volume: 347
  Hydrophobic surface: 557.112  Hydrophilic surface: 59.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.