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KEYORGANICS-ZINC01389017

 MMsINC code: MMs02098351
Type: Neutral
Formula: C19H15N3S
SMILES:   s1c(cnc1-c1ccccc1)-c1nn(cc1)Cc1ccccc1
InChI:   InChI=1/C19H15N3S/c1-3-7-15(8-4-1)14-22-12-11-17(21-22)18-13-20-19(23-18)16-9-5-2-6-10-16/h1-13H,14H2

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Potential Energy
Epot(MMFF94)=75.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -5.4021  SlogP: 4.9883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412081  Sterimol/B1: 2.5701  Sterimol/B2: 3.05444  Sterimol/B3: 4.6169
  Sterimol/B4: 7.27801  Sterimol/L: 17.6175 
 
 Surface and Volume Properties
  Accessible surface: 585.266  Positive charged surface: 334.444  Negative charged surface: 250.822  Volume: 309.875
  Hydrophobic surface: 527.123  Hydrophilic surface: 58.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.