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PUBCHEM-ZINC02708922

 MMsINC code: MMs02911620
Type: Neutral
Formula: C19H15N3O2S
SMILES:   s1cccc1C(=O)N1NC(=CC1c1ccccc1O)c1cccnc1
InChI:   InChI=1/C19H15N3O2S/c23-17-7-2-1-6-14(17)16-11-15(13-5-3-9-20-12-13)21-22(16)19(24)18-8-4-10-25-18/h1-12,16,21,23H/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=111.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -3.5649  SlogP: 3.687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128149  Sterimol/B1: 2.39013  Sterimol/B2: 4.23306  Sterimol/B3: 5.53744
  Sterimol/B4: 8.73917  Sterimol/L: 13.9802 
 
 Surface and Volume Properties
  Accessible surface: 572.768  Positive charged surface: 314.265  Negative charged surface: 258.503  Volume: 320
  Hydrophobic surface: 473.5  Hydrophilic surface: 99.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.