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IFLAB-ZINC04275322

 MMsINC code: MMs02034107
Type: Neutral
Formula: C13H12N2O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)C1CC1)C(OC)=O
InChI:   InChI=1/C13H12N2O3S/c1-18-12(17)8-4-5-9-10(6-8)19-13(14-9)15-11(16)7-2-3-7/h4-7H,2-3H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=51.5342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -3.56441  SlogP: 2.4314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141145  Sterimol/B1: 2.52472  Sterimol/B2: 3.1572  Sterimol/B3: 3.3102
  Sterimol/B4: 4.9264  Sterimol/L: 17.3826 
 
 Surface and Volume Properties
  Accessible surface: 507.052  Positive charged surface: 310.502  Negative charged surface: 196.55  Volume: 249.25
  Hydrophobic surface: 352.295  Hydrophilic surface: 154.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.