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ASINEX-ZINC03101584

 MMsINC code: MMs00286030
Type: Neutral
Formula: C10H12N2O6S2
SMILES:   S(=O)(=O)(NC1CCS(=O)(=O)C1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H12N2O6S2/c13-12(14)9-3-1-2-4-10(9)20(17,18)11-8-5-6-19(15,16)7-8/h1-4,8,11H,5-7H2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=24.6816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.346 g/mol  logS: -2.47487  SlogP: 0.0602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241737  Sterimol/B1: 3.00686  Sterimol/B2: 3.28954  Sterimol/B3: 5.48734
  Sterimol/B4: 5.96384  Sterimol/L: 12.7104 
 
 Surface and Volume Properties
  Accessible surface: 460.108  Positive charged surface: 194.19  Negative charged surface: 265.918  Volume: 241.625
  Hydrophobic surface: 260.815  Hydrophilic surface: 199.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.