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IFLAB-ZINC04303289

 MMsINC code: MMs02037143
Type: Neutral
Formula: C12H14N2O7S
SMILES:   S(=O)(CC(OC(C)(C)C)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O7S/c1-12(2,3)21-11(15)7-22(20)10-5-4-8(13(16)17)6-9(10)14(18)19/h4-6H,7H2,1-3H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.317 g/mol  logS: -4.64531  SlogP: 1.9523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0586932  Sterimol/B1: 3.08588  Sterimol/B2: 3.91882  Sterimol/B3: 4.22633
  Sterimol/B4: 5.0481  Sterimol/L: 16.234 
 
 Surface and Volume Properties
  Accessible surface: 527.113  Positive charged surface: 248.297  Negative charged surface: 278.815  Volume: 267.25
  Hydrophobic surface: 271.55  Hydrophilic surface: 255.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.