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NIH-ZINC06498286

 MMsINC code: MMs02537558
Type: Neutral
Formula: C13H14N2OS
SMILES:   S\1C=C(N(CC)/C/1=N/C(=O)c1ccccc1)C
InChI:   InChI=1/C13H14N2OS/c1-3-15-10(2)9-17-13(15)14-12(16)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b14-13-

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Potential Energy
Epot(MMFF94)=55.3931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -3.18076  SlogP: 3.1128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273605  Sterimol/B1: 2.08045  Sterimol/B2: 2.55936  Sterimol/B3: 3.70576
  Sterimol/B4: 6.67797  Sterimol/L: 14.5629 
 
 Surface and Volume Properties
  Accessible surface: 465.868  Positive charged surface: 257.654  Negative charged surface: 208.213  Volume: 238.125
  Hydrophobic surface: 362.039  Hydrophilic surface: 103.829
 
 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.