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ENAMINE-ZINC03390575

 MMsINC code: MMs01413230
Type: Neutral
Formula: C23H21ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccccc2C(OCC(=O)NCc2ccc(OC)cc2)=O)cc1
InChI:   InChI=1/C23H21ClN2O6S/c1-31-18-10-6-16(7-11-18)14-25-22(27)15-32-23(28)20-4-2-3-5-21(20)26-33(29,30)19-12-8-17(24)9-13-19/h2-13,26H,14-15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.948 g/mol  logS: -6.15359  SlogP: 3.889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598777  Sterimol/B1: 3.83225  Sterimol/B2: 5.08604  Sterimol/B3: 6.27925
  Sterimol/B4: 6.34447  Sterimol/L: 20.7491 
 
 Surface and Volume Properties
  Accessible surface: 764.012  Positive charged surface: 421.073  Negative charged surface: 342.939  Volume: 420.125
  Hydrophobic surface: 601.859  Hydrophilic surface: 162.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.