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PUBCHEM-ZINC05420172

 MMsINC code: MMs03263667
Type: Tautomer
Formula: C8H12N3O5S+
SMILES:   SCC(NC(=O)/C(/[N+]#N)=C(\OCC)/O)C(O)=O
InChI:   InChI=1/C8H11N3O5S/c1-2-16-8(15)5(11-9)6(12)10-4(3-17)7(13)14/h4H,2-3H2,1H3,(H3-,10,12,13,14,15,17)/p+1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=22.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.266 g/mol  logS: -1.40799  SlogP: 0.10228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0559232  Sterimol/B1: 3.04875  Sterimol/B2: 3.46778  Sterimol/B3: 3.84469
  Sterimol/B4: 4.96015  Sterimol/L: 15.0489 
 
 Surface and Volume Properties
  Accessible surface: 474.592  Positive charged surface: 286.825  Negative charged surface: 187.767  Volume: 214
  Hydrophobic surface: 209.186  Hydrophilic surface: 265.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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MMs03263666
PUBCHEM-ZINC05420172