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OTAVA-ZINC03176459

 MMsINC code: MMs02581972
Type: Neutral
Formula: C18H16N2O2S
SMILES:   S\1\C(=C\c2ccc(OC)cc2)\C(=O)N/C/1=N/c1ccc(cc1)C
InChI:   InChI=1/C18H16N2O2S/c1-12-3-7-14(8-4-12)19-18-20-17(21)16(23-18)11-13-5-9-15(22-2)10-6-13/h3-11H,1-2H3,(H,19,20,21)/b16-11-

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Potential Energy
Epot(MMFF94)=86.7093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.53359  SlogP: 3.89522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495981  Sterimol/B1: 2.92792  Sterimol/B2: 3.32415  Sterimol/B3: 3.45492
  Sterimol/B4: 9.67051  Sterimol/L: 14.1594 
 
 Surface and Volume Properties
  Accessible surface: 578.496  Positive charged surface: 355.432  Negative charged surface: 223.065  Volume: 307.125
  Hydrophobic surface: 457.829  Hydrophilic surface: 120.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.