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NCID-ZINC04620482

 MMsINC code: MMs02392091
Type: Neutral
Formula: C5H5N5O3S
SMILES:   S(=O)(=O)(N)c1[nH]c2c(n1)N=CNC2=O
InChI:   InChI=1/C5H5N5O3S/c6-14(12,13)5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H2,6,12,13)(H2,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-20.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.193 g/mol  logS: -1.98448  SlogP: -1.5397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290261  Sterimol/B1: 2.33207  Sterimol/B2: 2.52833  Sterimol/B3: 3.37809
  Sterimol/B4: 5.16623  Sterimol/L: 11.4473 
 
 Surface and Volume Properties
  Accessible surface: 354.39  Positive charged surface: 197.083  Negative charged surface: 157.306  Volume: 151
  Hydrophobic surface: 34.7027  Hydrophilic surface: 319.6873
 
 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


MMs02392092
NCID-ZINC04620482