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ENAMINE-ZINC03383581

 MMsINC code: MMs01408636
Type: Neutral
Formula: C25H25N3O5S2
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCC
C2)cc1
InChI:   InChI=1/C25H25N3O5S2/c29-25(26-21-10-12-22(13-11-21)34(30,31)27-15-3-4-16-27)20-7-5-8-23(18-20)35(32,33)28-17-14-19-6-1-2-9-24(19)28/h1-2,5-13,18H,3-4,14-17H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.623 g/mol  logS: -5.7421  SlogP: 3.47477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529938  Sterimol/B1: 2.5482  Sterimol/B2: 4.09467  Sterimol/B3: 4.29703
  Sterimol/B4: 9.78825  Sterimol/L: 20.4134 
 
 Surface and Volume Properties
  Accessible surface: 777.327  Positive charged surface: 445.498  Negative charged surface: 331.829  Volume: 449.875
  Hydrophobic surface: 628.193  Hydrophilic surface: 149.134
 
 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.