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NCID-ZINC05438046

 MMsINC code: MMs02462354
Type: Neutral
Formula: C14H13N3S
SMILES:   S=C(N)c1ccc(cc1)\C=N/Nc1ccccc1
InChI:   InChI=1/C14H13N3S/c15-14(18)12-8-6-11(7-9-12)10-16-17-13-4-2-1-3-5-13/h1-10,17H,(H2,15,18)/b16-10-

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Potential Energy
Epot(MMFF94)=108.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.345 g/mol  logS: -4.31242  SlogP: 2.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244648  Sterimol/B1: 2.68647  Sterimol/B2: 3.9298  Sterimol/B3: 3.92997
  Sterimol/B4: 5.83523  Sterimol/L: 15.273 
 
 Surface and Volume Properties
  Accessible surface: 488.708  Positive charged surface: 259.29  Negative charged surface: 229.418  Volume: 248.625
  Hydrophobic surface: 319.636  Hydrophilic surface: 169.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.