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IFLAB-ZINC05155008

 MMsINC code: MMs02076769
Type: Neutral
Formula: C14H16N2OS
SMILES:   S(CCc1ccccc1)C=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C14H16N2OS/c1-2-12-10-13(17)16-14(15-12)18-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=6.41033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.05174  SlogP: 2.74197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844626  Sterimol/B1: 2.54758  Sterimol/B2: 3.06712  Sterimol/B3: 4.37388
  Sterimol/B4: 7.39817  Sterimol/L: 14.4347 
 
 Surface and Volume Properties
  Accessible surface: 517.495  Positive charged surface: 302.962  Negative charged surface: 214.533  Volume: 256.125
  Hydrophobic surface: 363.259  Hydrophilic surface: 154.236
 
 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.