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IFLAB-ZINC01475654

 MMsINC code: MMs01984778
Type: Neutral
Formula: C11H13NO6S2
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(SCC(OCC)=O)cc1
InChI:   InChI=1/C11H13NO6S2/c1-3-18-11(13)7-19-10-5-4-8(20(2,16)17)6-9(10)12(14)15/h4-6H,3,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=81.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.358 g/mol  logS: -4.07258  SlogP: 1.6535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0280718  Sterimol/B1: 2.83742  Sterimol/B2: 3.05361  Sterimol/B3: 3.28685
  Sterimol/B4: 6.73882  Sterimol/L: 17.1001 
 
 Surface and Volume Properties
  Accessible surface: 528.234  Positive charged surface: 262.346  Negative charged surface: 265.888  Volume: 256.875
  Hydrophobic surface: 302.773  Hydrophilic surface: 225.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.