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CHEMDIV-ZINC06806376

 MMsINC code: MMs01033711
Type: Neutral
Formula: C16H15N3OS
SMILES:   s1c(C(=O)Nc2ccccc2C)c(nc1-n1cccc1)C
InChI:   InChI=1/C16H15N3OS/c1-11-7-3-4-8-13(11)18-15(20)14-12(2)17-16(21-14)19-9-5-6-10-19/h3-10H,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=72.8001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -3.61411  SlogP: 3.80294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016774  Sterimol/B1: 2.11959  Sterimol/B2: 2.45152  Sterimol/B3: 3.37658
  Sterimol/B4: 7.86242  Sterimol/L: 17.3064 
 
 Surface and Volume Properties
  Accessible surface: 540.195  Positive charged surface: 290.89  Negative charged surface: 249.305  Volume: 281.125
  Hydrophobic surface: 461.212  Hydrophilic surface: 78.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.