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ENAMINE-ZINC03261127

 MMsINC code: MMs01336822
Type: Neutral
Formula: C24H24N2O2S
SMILES:   s1cc(cc1)C=C(C(=O)NCCc1ccccc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C24H24N2O2S/c27-23(25-14-11-19-7-3-1-4-8-19)22(17-21-13-16-29-18-21)24(28)26-15-12-20-9-5-2-6-10-20/h1-10,13,16-18H,11-12,14-15H2,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.53148  SlogP: 3.84924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051672  Sterimol/B1: 3.43825  Sterimol/B2: 3.65775  Sterimol/B3: 5.28419
  Sterimol/B4: 8.65045  Sterimol/L: 19.2589 
 
 Surface and Volume Properties
  Accessible surface: 723.989  Positive charged surface: 388.749  Negative charged surface: 335.24  Volume: 399.25
  Hydrophobic surface: 653.483  Hydrophilic surface: 70.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.