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IFLAB-ZINC05155237

 MMsINC code: MMs02077002
Type: Neutral
Formula: C14H16N2OS
SMILES:   S(Cc1ccccc1C)C=1NC(=O)C(C)=C(N=1)C
InChI:   InChI=1/C14H16N2OS/c1-9-6-4-5-7-12(9)8-18-14-15-11(3)10(2)13(17)16-14/h4-7H,8H2,1-3H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=20.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.27937  SlogP: 3.27432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104948  Sterimol/B1: 2.31788  Sterimol/B2: 2.59439  Sterimol/B3: 5.2442
  Sterimol/B4: 5.40386  Sterimol/L: 15.4136 
 
 Surface and Volume Properties
  Accessible surface: 491.745  Positive charged surface: 286.906  Negative charged surface: 204.84  Volume: 253.5
  Hydrophobic surface: 378.491  Hydrophilic surface: 113.254
 
 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.