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ENAMINE-ZINC02376987

 MMsINC code: MMs01250486
Type: Neutral
Formula: C26H27N3O2S
SMILES:   S(CCC(NC(=O)c1ccc(OC)cc1)c1nc2c(n1Cc1ccccc1)cccc2)C
InChI:   InChI=1/C26H27N3O2S/c1-31-21-14-12-20(13-15-21)26(30)28-23(16-17-32-2)25-27-22-10-6-7-11-24(22)29(25)18-19-8-4-3-5-9-19/h3-15,23H,16-18H2,1-2H3,(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.587 g/mol  logS: -6.45637  SlogP: 5.6793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773053  Sterimol/B1: 3.95024  Sterimol/B2: 4.21188  Sterimol/B3: 5.08967
  Sterimol/B4: 9.54506  Sterimol/L: 18.905 
 
 Surface and Volume Properties
  Accessible surface: 747.754  Positive charged surface: 438.982  Negative charged surface: 308.772  Volume: 440.25
  Hydrophobic surface: 653.064  Hydrophilic surface: 94.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.