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IFLAB-ZINC01795149

 MMsINC code: MMs01986740
Type: Neutral
Formula: C12H14N2O6S
SMILES:   S(CC(OCCCC)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O6S/c1-2-3-6-20-12(15)8-21-11-5-4-9(13(16)17)7-10(11)14(18)19/h4-5,7H,2-3,6,8H2,1H3

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Potential Energy
Epot(MMFF94)=87.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.318 g/mol  logS: -5.43911  SlogP: 2.9384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00974578  Sterimol/B1: 2.37614  Sterimol/B2: 2.38075  Sterimol/B3: 3.9591
  Sterimol/B4: 5.84911  Sterimol/L: 19.085 
 
 Surface and Volume Properties
  Accessible surface: 539.304  Positive charged surface: 268.951  Negative charged surface: 270.353  Volume: 263.25
  Hydrophobic surface: 302.094  Hydrophilic surface: 237.21
 
 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.