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PUBCHEM-ZINC04707332

 MMsINC code: MMs03161586
Type: Neutral
Formula: C5H6N6O2S
SMILES:   S(=O)(=O)(N)c1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C5H6N6O2S/c6-3-2-4(9-1-8-2)11-5(10-3)14(7,12)13/h1H,(H2,7,12,13)(H3,6,8,9,10,11)

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Potential Energy
Epot(MMFF94)=42.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.209 g/mol  logS: -2.33243  SlogP: -1.4175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339422  Sterimol/B1: 2.25005  Sterimol/B2: 3.35249  Sterimol/B3: 3.59795
  Sterimol/B4: 5.27914  Sterimol/L: 11.8496 
 
 Surface and Volume Properties
  Accessible surface: 366.288  Positive charged surface: 238.099  Negative charged surface: 128.189  Volume: 157.25
  Hydrophobic surface: 75.0637  Hydrophilic surface: 291.2243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03161587
PUBCHEM-ZINC04707332