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ENAMINE-ZINC03286646

 MMsINC code: MMs01350823
Type: Neutral
Formula: C25H25ClN2O6S
SMILES:   Clc1ccccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)C)c(OC)cc1
InChI:   InChI=1/C25H25ClN2O6S/c1-28(16-18-8-4-3-5-9-18)35(31,32)23-14-19(12-13-22(23)33-2)25(30)34-17-24(29)27-15-20-10-6-7-11-21(20)26/h3-14H,15-17H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.002 g/mol  logS: -6.17321  SlogP: 4.1753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259966  Sterimol/B1: 4.15916  Sterimol/B2: 4.39722  Sterimol/B3: 5.08575
  Sterimol/B4: 7.29388  Sterimol/L: 23.6678 
 
 Surface and Volume Properties
  Accessible surface: 802.533  Positive charged surface: 465.406  Negative charged surface: 337.128  Volume: 463.125
  Hydrophobic surface: 662.197  Hydrophilic surface: 140.336
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.