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IFLAB-ZINC01795155

 MMsINC code: MMs01986744
Type: Neutral
Formula: C13H17NO6S2
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(SCC(OCCCC)=O)cc1
InChI:   InChI=1/C13H17NO6S2/c1-3-4-7-20-13(15)9-21-12-6-5-10(22(2,18)19)8-11(12)14(16)17/h5-6,8H,3-4,7,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=81.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.412 g/mol  logS: -4.78957  SlogP: 2.4337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0199507  Sterimol/B1: 3.07391  Sterimol/B2: 3.1112  Sterimol/B3: 3.24617
  Sterimol/B4: 6.61063  Sterimol/L: 19.4403 
 
 Surface and Volume Properties
  Accessible surface: 589.266  Positive charged surface: 314.671  Negative charged surface: 274.595  Volume: 292.125
  Hydrophobic surface: 364.894  Hydrophilic surface: 224.372
 
 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.