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PUBCHEM-ZINC05420172

 MMsINC code: MMs03263668
Type: Ionized
Formula: C8H11N3O5S
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)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-9.85421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.258 g/mol  logS: -1.66844  SlogP: -1.23242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.046787  Sterimol/B1: 3.22336  Sterimol/B2: 3.48906  Sterimol/B3: 4.22917
  Sterimol/B4: 4.59005  Sterimol/L: 14.7255 
 
 Surface and Volume Properties
  Accessible surface: 469.132  Positive charged surface: 246.825  Negative charged surface: 222.307  Volume: 214
  Hydrophobic surface: 202.41  Hydrophilic surface: 266.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03263666
PUBCHEM-ZINC05420172