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ENAMINE-ZINC00217106

 MMsINC code: MMs01226978
Type: Neutral
Formula: C12H15ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)NCCC(=O)NC2CC2)cc1
InChI:   InChI=1/C12H15ClN2O3S/c13-9-1-5-11(6-2-9)19(17,18)14-8-7-12(16)15-10-3-4-10/h1-2,5-6,10,14H,3-4,7-8H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.782 g/mol  logS: -2.56402  SlogP: 1.287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06498  Sterimol/B1: 2.69776  Sterimol/B2: 4.35945  Sterimol/B3: 4.75012
  Sterimol/B4: 5.7721  Sterimol/L: 15.6043 
 
 Surface and Volume Properties
  Accessible surface: 532.762  Positive charged surface: 274.352  Negative charged surface: 258.41  Volume: 262.375
  Hydrophobic surface: 358.515  Hydrophilic surface: 174.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.