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NIH-ZINC04282381

 MMsINC code: MMs02533819
Type: Neutral
Formula: C16H11N3O2S
SMILES:   S\1c2n(nc(n2)-c2ccc(cc2)C)C(=O)/C/1=C\c1occc1
InChI:   InChI=1/C16H11N3O2S/c1-10-4-6-11(7-5-10)14-17-16-19(18-14)15(20)13(22-16)9-12-3-2-8-21-12/h2-9H,1H3/b13-9-

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Potential Energy
Epot(MMFF94)=87.5256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.349 g/mol  logS: -6.69139  SlogP: 3.63352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00188873  Sterimol/B1: 2.18766  Sterimol/B2: 2.51225  Sterimol/B3: 3.98921
  Sterimol/B4: 4.79025  Sterimol/L: 19.0208 
 
 Surface and Volume Properties
  Accessible surface: 545.617  Positive charged surface: 264.953  Negative charged surface: 280.664  Volume: 277.5
  Hydrophobic surface: 443.148  Hydrophilic surface: 102.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.