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ENAMINE-ZINC07007378

 MMsINC code: MMs01719966
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1c(cnc1NC(=O)c1cccc(C)c1C)C
InChI:   InChI=1/C13H14N2OS/c1-8-5-4-6-11(10(8)3)12(16)15-13-14-7-9(2)17-13/h4-7H,1-3H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=66.2805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -4.08747  SlogP: 3.32066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104776  Sterimol/B1: 2.25896  Sterimol/B2: 2.52148  Sterimol/B3: 2.95313
  Sterimol/B4: 5.80542  Sterimol/L: 15.4581 
 
 Surface and Volume Properties
  Accessible surface: 462.457  Positive charged surface: 275.774  Negative charged surface: 186.684  Volume: 234.5
  Hydrophobic surface: 413.266  Hydrophilic surface: 49.191
 
 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.