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ASINEX-ZINC00301478

 MMsINC code: MMs00113918
Type: Neutral
Formula: C10H14N2O4S
SMILES:   S(=O)(=O)(NC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H14N2O4S/c1-10(2,3)11-17(15,16)9-6-4-8(5-7-9)12(13)14/h4-7,11H,1-3H3

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Potential Energy
Epot(MMFF94)=49.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -2.99472  SlogP: 1.6716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191391  Sterimol/B1: 2.52147  Sterimol/B2: 3.54974  Sterimol/B3: 4.35867
  Sterimol/B4: 5.25178  Sterimol/L: 12.6051 
 
 Surface and Volume Properties
  Accessible surface: 426.109  Positive charged surface: 204.686  Negative charged surface: 221.424  Volume: 218.625
  Hydrophobic surface: 226.883  Hydrophilic surface: 199.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.