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IBS-ZINC01927037

 MMsINC code: MMs01780599
Type: Neutral
Formula: C14H13N3OS
SMILES:   s1cccc1C(=O)NCc1nc2c(n1C)cccc2
InChI:   InChI=1/C14H13N3OS/c1-17-11-6-3-2-5-10(11)16-13(17)9-15-14(18)12-7-4-8-19-12/h2-8H,9H2,1H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=28.5326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.344 g/mol  logS: -3.25111  SlogP: 3.1904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941829  Sterimol/B1: 2.16682  Sterimol/B2: 2.57477  Sterimol/B3: 4.86858
  Sterimol/B4: 5.97153  Sterimol/L: 15.8165 
 
 Surface and Volume Properties
  Accessible surface: 503.382  Positive charged surface: 273.788  Negative charged surface: 229.594  Volume: 253.75
  Hydrophobic surface: 428.324  Hydrophilic surface: 75.058
 
 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.