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NCID-ZINC05104257

 MMsINC code: MMs02440599
Type: Neutral
Formula: C8H10N2O4S
SMILES:   S(O)(=O)(=O)C(N(N=O)c1ccccc1)C
InChI:   InChI=1/C8H10N2O4S/c1-7(15(12,13)14)10(9-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=54.5382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.244 g/mol  logS: -1.84318  SlogP: 0.8425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193612  Sterimol/B1: 2.46914  Sterimol/B2: 3.59341  Sterimol/B3: 4.37984
  Sterimol/B4: 4.77655  Sterimol/L: 11.4029 
 
 Surface and Volume Properties
  Accessible surface: 397.27  Positive charged surface: 179.22  Negative charged surface: 218.05  Volume: 186.75
  Hydrophobic surface: 268.036  Hydrophilic surface: 129.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02440600
NCID-ZINC05104257