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PUBCHEM-ZINC05497561

 MMsINC code: MMs03286960
Type: Neutral
Formula: C9H10N2O4S2
SMILES:   S(NC(C(O)=O)CS)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O4S2/c12-9(13)6(5-16)10-17-8-4-2-1-3-7(8)11(14)15/h1-4,6,10,16H,5H2,(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=95.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.321 g/mol  logS: -3.8781  SlogP: 1.5745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0554012  Sterimol/B1: 2.52866  Sterimol/B2: 3.52173  Sterimol/B3: 3.88899
  Sterimol/B4: 5.41998  Sterimol/L: 12.9819 
 
 Surface and Volume Properties
  Accessible surface: 446.899  Positive charged surface: 225.938  Negative charged surface: 220.961  Volume: 220.75
  Hydrophobic surface: 258.734  Hydrophilic surface: 188.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03286961
PUBCHEM-ZINC05497561