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PUBCHEM-ZINC05621401

 MMsINC code: MMs03326774
Type: Neutral
Formula: C9H10N2O6S
SMILES:   [SH]1=[CH]C(=CC([N+](=O)[O-])C1=O)CC(NC=O)C(O)=O
InChI:   InChI=1/C9H10N2O6S/c12-4-10-6(8(13)14)1-5-2-7(11(16)17)9(15)18-3-5/h2-4,6-7,18H,1H2,(H,10,12)(H,13,14)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=83.6301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.253 g/mol  logS: -2.18904  SlogP: -1.33571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170588  Sterimol/B1: 2.32798  Sterimol/B2: 3.6179  Sterimol/B3: 4.5404
  Sterimol/B4: 4.90488  Sterimol/L: 12.1049 
 
 Surface and Volume Properties
  Accessible surface: 429.48  Positive charged surface: 210.112  Negative charged surface: 219.368  Volume: 209.25
  Hydrophobic surface: 158.265  Hydrophilic surface: 271.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03326775
PUBCHEM-ZINC05621401