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ENAMINE-ZINC06886872

 MMsINC code: MMs01711440
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1c(cnc1NC(=O)c1ccc(cc1C)C)C
InChI:   InChI=1/C13H14N2OS/c1-8-4-5-11(9(2)6-8)12(16)15-13-14-7-10(3)17-13/h4-7H,1-3H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=57.9042 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: 0.00987591  Sterimol/B1: 2.47496  Sterimol/B2: 2.53778  Sterimol/B3: 3.2454
  Sterimol/B4: 5.43946  Sterimol/L: 15.8426 
 
 Surface and Volume Properties
  Accessible surface: 472.443  Positive charged surface: 287.136  Negative charged surface: 185.306  Volume: 237.125
  Hydrophobic surface: 422.822  Hydrophilic surface: 49.621
 
 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.