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ENAMINE-ZINC02652313

 MMsINC code: MMs01276237
Type: Neutral
Formula: C25H25ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NCc1ccccc1)C(OC(C(=O)NCc1ccc(OC)cc1)C)=O
InChI:   InChI=1/C25H25ClN2O6S/c1-17(24(29)27-15-19-8-11-21(33-2)12-9-19)34-25(30)20-10-13-22(26)23(14-20)35(31,32)28-16-18-6-4-3-5-7-18/h3-14,17,28H,15-16H2,1-2H3,(H,27,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.002 g/mol  logS: -6.42484  SlogP: 4.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266966  Sterimol/B1: 3.47013  Sterimol/B2: 4.41702  Sterimol/B3: 4.5859
  Sterimol/B4: 6.23507  Sterimol/L: 26.5716 
 
 Surface and Volume Properties
  Accessible surface: 825.432  Positive charged surface: 455.186  Negative charged surface: 370.246  Volume: 455.25
  Hydrophobic surface: 637.116  Hydrophilic surface: 188.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.