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PUBCHEM-ZINC01453042

 MMsINC code: MMs02807189
Type: Neutral
Formula: C24H28N2OS
SMILES:   s1c(cnc1NC(=O)C(C)c1ccc(cc1)CC(C)C)Cc1ccc(cc1)C
InChI:   InChI=1/C24H28N2OS/c1-16(2)13-19-9-11-21(12-10-19)18(4)23(27)26-24-25-15-22(28-24)14-20-7-5-17(3)6-8-20/h5-12,15-16,18H,13-14H2,1-4H3,(H,25,26,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=84.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.567 g/mol  logS: -7.53883  SlogP: 5.98296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570944  Sterimol/B1: 2.44807  Sterimol/B2: 3.10383  Sterimol/B3: 5.56447
  Sterimol/B4: 7.36868  Sterimol/L: 21.5509 
 
 Surface and Volume Properties
  Accessible surface: 725.217  Positive charged surface: 464.083  Negative charged surface: 261.134  Volume: 404.5
  Hydrophobic surface: 614.878  Hydrophilic surface: 110.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.