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ENAMINE-ZINC03227657

 MMsINC code: MMs01317229
Type: Neutral
Formula: C25H25ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(OCC(=O)Nc1ccc(Oc2ccccc2)cc1)=O
InChI:   InChI=1/C25H25ClN2O6S/c1-3-28(4-2)35(31,32)23-16-18(10-15-22(23)26)25(30)33-17-24(29)27-19-11-13-21(14-12-19)34-20-8-6-5-7-9-20/h5-16H,3-4,17H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.002 g/mol  logS: -6.84802  SlogP: 4.9583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280236  Sterimol/B1: 2.4814  Sterimol/B2: 2.91542  Sterimol/B3: 5.63224
  Sterimol/B4: 6.75507  Sterimol/L: 24.3451 
 
 Surface and Volume Properties
  Accessible surface: 804.702  Positive charged surface: 454.833  Negative charged surface: 349.868  Volume: 456.875
  Hydrophobic surface: 627.165  Hydrophilic surface: 177.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.