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OTAVA-ZINC05485857

 MMsINC code: MMs02598343
Type: Neutral
Formula: C24H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1)C2=O)-c1cc2CCCCc2cc1
InChI:   InChI=1/C24H21N3O2S/c28-21(26-19-8-2-1-3-9-19)13-27-15-25-23-22(24(27)29)20(14-30-23)18-11-10-16-6-4-5-7-17(16)12-18/h1-3,8-12,14-15H,4-7,13H2,(H,26,28)

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Potential Energy
Epot(MMFF94)=85.7339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -8.2458  SlogP: 5.04814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988311  Sterimol/B1: 2.28825  Sterimol/B2: 2.99351  Sterimol/B3: 5.49749
  Sterimol/B4: 10.0921  Sterimol/L: 17.3847 
 
 Surface and Volume Properties
  Accessible surface: 680.69  Positive charged surface: 410.894  Negative charged surface: 269.796  Volume: 390
  Hydrophobic surface: 585.971  Hydrophilic surface: 94.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.