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PUBCHEM-ZINC05737350

 MMsINC code: MMs03366598
Type: Neutral
Formula: C16H12N2O2S
SMILES:   S1\C(=C\c2ccccc2O)\C(=O)N(c2ccccc2)C1=N
InChI:   InChI=1/C16H12N2O2S/c17-16-18(12-7-2-1-3-8-12)15(20)14(21-16)10-11-6-4-5-9-13(11)19/h1-10,17,19H/b14-10-,17-16-

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Potential Energy
Epot(MMFF94)=90.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.35 g/mol  logS: -4.64734  SlogP: 3.44787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548809  Sterimol/B1: 3.55863  Sterimol/B2: 3.70678  Sterimol/B3: 3.88504
  Sterimol/B4: 5.30436  Sterimol/L: 16.3417 
 
 Surface and Volume Properties
  Accessible surface: 514.714  Positive charged surface: 272.303  Negative charged surface: 242.411  Volume: 269.5
  Hydrophobic surface: 354.565  Hydrophilic surface: 160.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.