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CHEMSTAR-ZINC04544176

 MMsINC code: MMs01115976
Type: Neutral
Formula: C13H16N2OS
SMILES:   S\1CC(=O)N(CC(C)C)/C/1=N\c1ccccc1
InChI:   InChI=1/C13H16N2OS/c1-10(2)8-15-12(16)9-17-13(15)14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/b14-13+

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Potential Energy
Epot(MMFF94)=69.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -3.89049  SlogP: 2.9055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181975  Sterimol/B1: 2.4409  Sterimol/B2: 3.35829  Sterimol/B3: 3.6676
  Sterimol/B4: 6.73923  Sterimol/L: 11.8423 
 
 Surface and Volume Properties
  Accessible surface: 428.551  Positive charged surface: 251.86  Negative charged surface: 176.691  Volume: 238
  Hydrophobic surface: 300.818  Hydrophilic surface: 127.733
 
 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.