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PUBCHEM-ZINC06857660

 MMsINC code: MMs03877926
Type: Neutral
Formula: C15H12N2O2S2
SMILES:   S1\C(=C/c2oc(Sc3ccc(cc3)C)cc2)\C(=O)N=C1N
InChI:   InChI=1/C15H12N2O2S2/c1-9-2-5-11(6-3-9)20-13-7-4-10(19-13)8-12-14(18)17-15(16)21-12/h2-8H,1H3,(H2,16,17,18)/b12-8-

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Potential Energy
Epot(MMFF94)=41.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -6.67343  SlogP: 3.66822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125715  Sterimol/B1: 2.3216  Sterimol/B2: 3.86341  Sterimol/B3: 5.89608
  Sterimol/B4: 7.10256  Sterimol/L: 14.1797 
 
 Surface and Volume Properties
  Accessible surface: 539.668  Positive charged surface: 278.389  Negative charged surface: 261.278  Volume: 277.375
  Hydrophobic surface: 363.19  Hydrophilic surface: 176.478
 
 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.