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IFLAB-ZINC01795153

 MMsINC code: MMs01986743
Type: Neutral
Formula: C12H14N2O6S
SMILES:   S(CC(OC(C)(C)C)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O6S/c1-12(2,3)20-11(15)7-21-10-5-4-8(13(16)17)6-9(10)14(18)19/h4-6H,7H2,1-3H3

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Potential Energy
Epot(MMFF94)=109.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.318 g/mol  logS: -5.37654  SlogP: 2.9368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0359754  Sterimol/B1: 2.37632  Sterimol/B2: 4.57789  Sterimol/B3: 4.8729
  Sterimol/B4: 4.99529  Sterimol/L: 16.6562 
 
 Surface and Volume Properties
  Accessible surface: 523.766  Positive charged surface: 238.712  Negative charged surface: 285.053  Volume: 261.75
  Hydrophobic surface: 266.934  Hydrophilic surface: 256.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.