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ASINEX-ZINC02312238

 MMsINC code: MMs00268575
Type: Neutral
Formula: C24H17N3OS
SMILES:   s1c2cc(ccc2nc1NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)C
InChI:   InChI=1/C24H17N3OS/c1-15-11-12-20-22(13-15)29-24(26-20)27-23(28)18-14-21(16-7-3-2-4-8-16)25-19-10-6-5-9-17(18)19/h2-14H,1H3,(H,26,27,28)

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Potential Energy
Epot(MMFF94)=107.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.486 g/mol  logS: -8.09936  SlogP: 6.07222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00171463  Sterimol/B1: 2.25977  Sterimol/B2: 2.51325  Sterimol/B3: 5.06965
  Sterimol/B4: 8.15571  Sterimol/L: 19.5282 
 
 Surface and Volume Properties
  Accessible surface: 662.374  Positive charged surface: 338.233  Negative charged surface: 314.422  Volume: 371.625
  Hydrophobic surface: 584.614  Hydrophilic surface: 77.76
 
 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.