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ENAMINE-ZINC03441512

 MMsINC code: MMs01444370
Type: Neutral
Formula: C25H26N2O2S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(=O)Nc1ccccc1Cc1ccccc1)C
InChI:   InChI=1/C25H26N2O2S/c1-30-17-16-23(27-24(28)20-12-6-3-7-13-20)25(29)26-22-15-9-8-14-21(22)18-19-10-4-2-5-11-19/h2-15,23H,16-18H2,1H3,(H,26,29)(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -6.52402  SlogP: 4.76757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230814  Sterimol/B1: 2.38946  Sterimol/B2: 4.66407  Sterimol/B3: 6.89819
  Sterimol/B4: 10.1408  Sterimol/L: 16.0629 
 
 Surface and Volume Properties
  Accessible surface: 721.167  Positive charged surface: 391.694  Negative charged surface: 329.474  Volume: 418.25
  Hydrophobic surface: 640.387  Hydrophilic surface: 80.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.