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ASINEX-ZINC00798765

 MMsINC code: MMs00169137
Type: Neutral
Formula: C15H14N4O3S
SMILES:   S(CC(=O)Nc1ccccc1OC)c1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C15H14N4O3S/c1-21-11-6-3-2-5-10(11)16-13(20)9-23-15-17-14(18-19-15)12-7-4-8-22-12/h2-8H,9H2,1H3,(H,16,20)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=85.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.368 g/mol  logS: -5.90644  SlogP: 2.8041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130805  Sterimol/B1: 2.30912  Sterimol/B2: 2.41519  Sterimol/B3: 3.34175
  Sterimol/B4: 7.98679  Sterimol/L: 18.3192 
 
 Surface and Volume Properties
  Accessible surface: 592.726  Positive charged surface: 359.662  Negative charged surface: 233.064  Volume: 291.5
  Hydrophobic surface: 414.407  Hydrophilic surface: 178.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.