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CHEMDIV-ZINC06750399

 MMsINC code: MMs01013193
Type: Neutral
Formula: C16H15N3O2S
SMILES:   s1cccc1CNC(=O)c1c[nH]nc1-c1ccc(OC)cc1
InChI:   InChI=1/C16H15N3O2S/c1-21-12-6-4-11(5-7-12)15-14(10-18-19-15)16(20)17-9-13-3-2-8-22-13/h2-8,10H,9H2,1H3,(H,17,20)(H,18,19)

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Potential Energy
Epot(MMFF94)=63.7908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -3.98718  SlogP: 3.3432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375983  Sterimol/B1: 2.03777  Sterimol/B2: 3.54581  Sterimol/B3: 3.65226
  Sterimol/B4: 8.72285  Sterimol/L: 16.9599 
 
 Surface and Volume Properties
  Accessible surface: 561.5  Positive charged surface: 326.45  Negative charged surface: 235.049  Volume: 290.625
  Hydrophobic surface: 430.345  Hydrophilic surface: 131.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.