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NCID-ZINC01710102

 MMsINC code: MMs02337348
Type: Ionized
Formula: C8H6N2O6S-2
SMILES:   S(=O)(=O)(NN)c1cc(cc(c1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H8N2O6S/c9-10-17(15,16)6-2-4(7(11)12)1-5(3-6)8(13)14/h1-3,10H,9H2,(H,11,12)(H,13,14)/p-2

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Potential Energy
Epot(MMFF94)=67.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.21 g/mol  logS: -2.05112  SlogP: -3.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117366  Sterimol/B1: 3.09166  Sterimol/B2: 3.85628  Sterimol/B3: 5.31621
  Sterimol/B4: 5.46674  Sterimol/L: 10.8797 
 
 Surface and Volume Properties
  Accessible surface: 403.593  Positive charged surface: 139.537  Negative charged surface: 264.056  Volume: 190.75
  Hydrophobic surface: 70.2829  Hydrophilic surface: 333.3101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  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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MMs02337347
NCID-ZINC01710102