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NIH-ZINC04388546

 MMsINC code: MMs02535020
Type: Neutral
Formula: C12H14N2OS
SMILES:   S\1CC(=O)N(C)/C/1=N/c1ccccc1CC
InChI:   InChI=1/C12H14N2OS/c1-3-9-6-4-5-7-10(9)13-12-14(2)11(15)8-16-12/h4-7H,3,8H2,1-2H3/b13-12-

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Potential Energy
Epot(MMFF94)=22.2989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -3.83543  SlogP: 2.44167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973485  Sterimol/B1: 2.48959  Sterimol/B2: 2.79002  Sterimol/B3: 3.57924
  Sterimol/B4: 7.44657  Sterimol/L: 12.1471 
 
 Surface and Volume Properties
  Accessible surface: 441.275  Positive charged surface: 288.162  Negative charged surface: 153.113  Volume: 227
  Hydrophobic surface: 339.57  Hydrophilic surface: 101.705
 
 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.