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ASINEX-ZINC00338764

 MMsINC code: MMs00120693
Type: Neutral
Formula: C12H14N2O3S
SMILES:   S1C(NC(OC)=O)C(O)(N=C1C)c1ccccc1
InChI:   InChI=1/C12H14N2O3S/c1-8-14-12(16,9-6-4-3-5-7-9)10(18-8)13-11(15)17-2/h3-7,10,16H,1-2H3,(H,13,15)/t10-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=35.5506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -2.97214  SlogP: 1.9905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114094  Sterimol/B1: 2.25586  Sterimol/B2: 3.14467  Sterimol/B3: 4.0622
  Sterimol/B4: 9.32926  Sterimol/L: 12.9483 
 
 Surface and Volume Properties
  Accessible surface: 481.422  Positive charged surface: 295.215  Negative charged surface: 186.207  Volume: 240.125
  Hydrophobic surface: 342.32  Hydrophilic surface: 139.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.