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NCID-ZINC01564735

 MMsINC code: MMs02226372
Type: Neutral
Formula: C7H6N2O3S2
SMILES:   S=C1NC(=CC(=O)N1)CC(=S)C(O)=O
InChI:   InChI=1/C7H6N2O3S2/c10-5-2-3(8-7(14)9-5)1-4(13)6(11)12/h2H,1H2,(H,11,12)(H2,8,9,10,14)

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Potential Energy
Epot(MMFF94)=18.2264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.268 g/mol  logS: -3.4092  SlogP: -0.2808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097106  Sterimol/B1: 2.67905  Sterimol/B2: 2.98811  Sterimol/B3: 4.21207
  Sterimol/B4: 6.25438  Sterimol/L: 11.9158 
 
 Surface and Volume Properties
  Accessible surface: 383.813  Positive charged surface: 162.514  Negative charged surface: 221.299  Volume: 177
  Hydrophobic surface: 65.2088  Hydrophilic surface: 318.6042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02226373
NCID-ZINC01564735