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ASINEX-ZINC00851749

 MMsINC code: MMs00192863
Type: Neutral
Formula: C23H15N3OS
SMILES:   s1c2c(nc1NC(=O)c1cc(nc3c1cccc3)-c1ccccc1)cccc2
InChI:   InChI=1/C23H15N3OS/c27-22(26-23-25-19-12-6-7-13-21(19)28-23)17-14-20(15-8-2-1-3-9-15)24-18-11-5-4-10-16(17)18/h1-14H,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=107.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.459 g/mol  logS: -7.62544  SlogP: 5.7638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000324761  Sterimol/B1: 2.25588  Sterimol/B2: 2.28674  Sterimol/B3: 2.43081
  Sterimol/B4: 10.9109  Sterimol/L: 18.3572 
 
 Surface and Volume Properties
  Accessible surface: 638.11  Positive charged surface: 315.813  Negative charged surface: 311.226  Volume: 356.375
  Hydrophobic surface: 551.406  Hydrophilic surface: 86.704
 
 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.