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ASINEX-ZINC00072592

 MMsINC code: MMs00069345
Type: Neutral
Formula: C11H12N2O3S
SMILES:   s1cc(cc1)C1NC(=O)NC(C)=C1C(OC)=O
InChI:   InChI=1/C11H12N2O3S/c1-6-8(10(14)16-2)9(13-11(15)12-6)7-3-4-17-5-7/h3-5,9H,1-2H3,(H2,12,13,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=18.6272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.294 g/mol  logS: -2.17131  SlogP: 1.6445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161182  Sterimol/B1: 2.8084  Sterimol/B2: 3.57899  Sterimol/B3: 3.89905
  Sterimol/B4: 6.75953  Sterimol/L: 10.7363 
 
 Surface and Volume Properties
  Accessible surface: 432.106  Positive charged surface: 255.256  Negative charged surface: 176.85  Volume: 221.75
  Hydrophobic surface: 315.385  Hydrophilic surface: 116.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.