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NCID-ZINC01678446

 MMsINC code: MMs02313211
Type: Neutral
Formula: C8H10N2O5S
SMILES:   S(=O)(=O)(N(OC)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H10N2O5S/c1-9(15-2)16(13,14)8-5-3-7(4-6-8)10(11)12/h3-6H,1-2H3

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Potential Energy
Epot(MMFF94)=68.1827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.243 g/mol  logS: -2.16166  SlogP: 0.7767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0787155  Sterimol/B1: 2.18251  Sterimol/B2: 2.18657  Sterimol/B3: 4.3529
  Sterimol/B4: 5.42961  Sterimol/L: 13.0759 
 
 Surface and Volume Properties
  Accessible surface: 417.835  Positive charged surface: 223.656  Negative charged surface: 194.178  Volume: 196.375
  Hydrophobic surface: 286.31  Hydrophilic surface: 131.525
 
 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.