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KEYORGANICS-ZINC01397308

 MMsINC code: MMs02103995
Type: Neutral
Formula: C18H16N2O2S
SMILES:   s1cc(nc1-c1ccc(cc1)C(=O)NC)-c1ccc(OC)cc1
InChI:   InChI=1/C18H16N2O2S/c1-19-17(21)13-3-5-14(6-4-13)18-20-16(11-23-18)12-7-9-15(22-2)10-8-12/h3-11H,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=78.8064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.53186  SlogP: 3.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00311372  Sterimol/B1: 2.37513  Sterimol/B2: 2.37813  Sterimol/B3: 2.63357
  Sterimol/B4: 7.05579  Sterimol/L: 19.6611 
 
 Surface and Volume Properties
  Accessible surface: 583.466  Positive charged surface: 354.667  Negative charged surface: 228.799  Volume: 307.625
  Hydrophobic surface: 510.292  Hydrophilic surface: 73.174
 
 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.