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ASINEX-ZINC03882885

 MMsINC code: MMs00291768
Type: Neutral
Formula: C13H12N2O3S
SMILES:   S(C(C(O)=O)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C13H12N2O3S/c1-8(12(17)18)19-13-14-10(7-11(16)15-13)9-5-3-2-4-6-9/h2-8H,1H3,(H,17,18)(H,14,15,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=24.1162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -4.10419  SlogP: 1.7196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395425  Sterimol/B1: 2.31788  Sterimol/B2: 3.70488  Sterimol/B3: 4.11107
  Sterimol/B4: 7.15893  Sterimol/L: 13.7014 
 
 Surface and Volume Properties
  Accessible surface: 476.278  Positive charged surface: 240.913  Negative charged surface: 235.365  Volume: 243.875
  Hydrophobic surface: 251.283  Hydrophilic surface: 224.995
 
 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


MMs00291769
ASINEX-ZINC03882885