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ASINEX-ZINC00304472

 MMsINC code: MMs00114707
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S(C(CC)C(O)=O)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C14H14N2O3S/c1-2-11(13(18)19)20-14-15-10(8-12(17)16-14)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H,18,19)(H,15,16,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=24.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -4.30596  SlogP: 2.1097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979786  Sterimol/B1: 2.32032  Sterimol/B2: 4.36633  Sterimol/B3: 5.89822
  Sterimol/B4: 6.87035  Sterimol/L: 14.1671 
 
 Surface and Volume Properties
  Accessible surface: 491.068  Positive charged surface: 278.054  Negative charged surface: 213.015  Volume: 260.875
  Hydrophobic surface: 293.35  Hydrophilic surface: 197.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00114708
ASINEX-ZINC00304472