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AURORAFEINCHEMIE-ZINC05645161

 MMsINC code: MMs00476356
Type: Neutral
Formula: C13H14N2O3S
SMILES:   s1cccc1C1NC(=O)NC(C)=C1C(OCC=C)=O
InChI:   InChI=1/C13H14N2O3S/c1-3-6-18-12(16)10-8(2)14-13(17)15-11(10)9-5-4-7-19-9/h3-5,7,11H,1,6H2,2H3,(H2,14,15,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=20.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -2.82046  SlogP: 2.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129217  Sterimol/B1: 2.29962  Sterimol/B2: 2.9407  Sterimol/B3: 4.2091
  Sterimol/B4: 7.89564  Sterimol/L: 13.3469 
 
 Surface and Volume Properties
  Accessible surface: 474.082  Positive charged surface: 261.815  Negative charged surface: 212.267  Volume: 252
  Hydrophobic surface: 300.228  Hydrophilic surface: 173.854
 
 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.