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PUBCHEM-ZINC06263258

 MMsINC code: MMs03645808
Type: Neutral
Formula: C17H19ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NNC(=O)COc2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C17H19ClN2O4S/c1-12(2)13-3-7-15(8-4-13)24-11-17(21)19-20-25(22,23)16-9-5-14(18)6-10-16/h3-10,12,20H,11H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.868 g/mol  logS: -5.87336  SlogP: 2.8519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351842  Sterimol/B1: 2.30136  Sterimol/B2: 5.07081  Sterimol/B3: 5.12173
  Sterimol/B4: 6.01741  Sterimol/L: 17.9671 
 
 Surface and Volume Properties
  Accessible surface: 650.218  Positive charged surface: 326.883  Negative charged surface: 323.336  Volume: 335.5
  Hydrophobic surface: 464.615  Hydrophilic surface: 185.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.