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ENAMINE-ZINC03245180

 MMsINC code: MMs01327183
Type: Neutral
Formula: C21H15N3S
SMILES:   S1c2c(n(nc2-c2ccccc2)-c2ccccc2)Nc2c1cccc2
InChI:   InChI=1/C21H15N3S/c1-3-9-15(10-4-1)19-20-21(22-17-13-7-8-14-18(17)25-20)24(23-19)16-11-5-2-6-12-16/h1-14,22H

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Potential Energy
Epot(MMFF94)=120.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.438 g/mol  logS: -6.4696  SlogP: 5.7475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401375  Sterimol/B1: 2.89312  Sterimol/B2: 3.0446  Sterimol/B3: 6.0847
  Sterimol/B4: 8.21004  Sterimol/L: 14.7378 
 
 Surface and Volume Properties
  Accessible surface: 574.009  Positive charged surface: 295.087  Negative charged surface: 278.922  Volume: 326.5
  Hydrophobic surface: 550.822  Hydrophilic surface: 23.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.