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ENAMINE-ZINC03265980

MMsINC code: MMs01339670

Type: Neutral
Formula: C25H25ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1C(OCC(=O)Nc1ccc(cc1C)C)=O
InChI:   InChI=1/C25H25ClN2O6S/c1-16-9-12-21(17(2)13-16)27-24(29)15-34-25(30)19-14-18(10-11-20(19)26)35(31,32)28(3)22-7-5-6-8-23(22)33-4/h5-14H,15H2,1-4H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=136.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.002 g/mol  logS: -6.91952  SlogP: 4.58604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697922  Sterimol/B1: 3.79655  Sterimol/B2: 4.10806  Sterimol/B3: 5.56337
  Sterimol/B4: 9.85222  Sterimol/L: 17.8708 
 
 Surface and Volume Properties
  Accessible surface: 765.316  Positive charged surface: 439.168  Negative charged surface: 326.148  Volume: 460.625
  Hydrophobic surface: 656.18  Hydrophilic surface: 109.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.