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CHEMBRIDGE-ZINC00456099

 MMsINC code: MMs00620885
Type: Neutral
Formula: C13H14N2OS
SMILES:   S(C(C)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C13H14N2OS/c1-9(2)17-13-14-11(8-12(16)15-13)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=19.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -4.43556  SlogP: 2.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428855  Sterimol/B1: 2.41734  Sterimol/B2: 3.62227  Sterimol/B3: 3.82908
  Sterimol/B4: 7.54479  Sterimol/L: 13.1238 
 
 Surface and Volume Properties
  Accessible surface: 456.624  Positive charged surface: 248.558  Negative charged surface: 208.066  Volume: 238.625
  Hydrophobic surface: 303.344  Hydrophilic surface: 153.28
 
 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.