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ENAMINE-ZINC02634369

 MMsINC code: MMs01264513
Type: Neutral
Formula: C25H26N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC(=O)N2CCc3c2cccc3)cc1)c1ccc(OCC)cc1
InChI:   InChI=1/C25H26N2O5S/c1-3-31-21-12-14-23(15-13-21)33(29,30)26(2)20-8-10-22(11-9-20)32-18-25(28)27-17-16-19-6-4-5-7-24(19)27/h4-15H,3,16-18H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.558 g/mol  logS: -5.62458  SlogP: 3.87847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566691  Sterimol/B1: 2.32664  Sterimol/B2: 3.61433  Sterimol/B3: 5.14938
  Sterimol/B4: 7.84114  Sterimol/L: 22.4218 
 
 Surface and Volume Properties
  Accessible surface: 765.869  Positive charged surface: 475.645  Negative charged surface: 290.224  Volume: 432
  Hydrophobic surface: 637.472  Hydrophilic surface: 128.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.