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NCID-ZINC01685887

 MMsINC code: MMs02318988
Type: Neutral
Formula: C5H5N5O2S
SMILES:   S(=O)(=O)(N)c1ncnc2[nH]cnc12
InChI:   InChI=1/C5H5N5O2S/c6-13(11,12)5-3-4(8-1-7-3)9-2-10-5/h1-2H,(H2,6,11,12)(H,7,8,9,10)

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Potential Energy
Epot(MMFF94)=18.7187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.194 g/mol  logS: -2.00981  SlogP: -0.9997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485597  Sterimol/B1: 2.34635  Sterimol/B2: 2.4937  Sterimol/B3: 3.55768
  Sterimol/B4: 6.25501  Sterimol/L: 10.5774 
 
 Surface and Volume Properties
  Accessible surface: 339.459  Positive charged surface: 225.995  Negative charged surface: 113.464  Volume: 145.375
  Hydrophobic surface: 97.3084  Hydrophilic surface: 242.1506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02318989
NCID-ZINC01685887