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NCID-ZINC04774486

 MMsINC code: MMs02403813
Type: Neutral
Formula: C8H10N2O5S
SMILES:   S(O)(=O)(=O)C(Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C8H10N2O5S/c1-6(16(13,14)15)9-7-2-4-8(5-3-7)10(11)12/h2-6,9H,1H3,(H,13,14,15)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=74.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.243 g/mol  logS: -2.20006  SlogP: 0.6748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903354  Sterimol/B1: 2.29364  Sterimol/B2: 2.93631  Sterimol/B3: 4.53919
  Sterimol/B4: 4.70948  Sterimol/L: 12.9008 
 
 Surface and Volume Properties
  Accessible surface: 415.426  Positive charged surface: 179.243  Negative charged surface: 236.183  Volume: 192.75
  Hydrophobic surface: 189.572  Hydrophilic surface: 225.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02403814
NCID-ZINC04774486