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IFLAB-ZINC00072202

 MMsINC code: MMs01972850
Type: Neutral
Formula: C13H17NO6S2
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(SCC(OC(CC)C)=O)cc1
InChI:   InChI=1/C13H17NO6S2/c1-4-9(2)20-13(15)8-21-12-6-5-10(22(3,18)19)7-11(12)14(16)17/h5-7,9H,4,8H2,1-3H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=85.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.412 g/mol  logS: -4.60156  SlogP: 2.4321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0529165  Sterimol/B1: 2.32551  Sterimol/B2: 2.34715  Sterimol/B3: 5.15433
  Sterimol/B4: 7.08646  Sterimol/L: 16.9688 
 
 Surface and Volume Properties
  Accessible surface: 571.764  Positive charged surface: 292.701  Negative charged surface: 279.064  Volume: 290.625
  Hydrophobic surface: 342.667  Hydrophilic surface: 229.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.