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PUBCHEM-ZINC05594783

 MMsINC code: MMs03317943
Type: Neutral
Formula: C5H5N5OS
SMILES:   Sc1nc(N)c-2ncnc-2n1O
InChI:   InChI=1/C5H5N5OS/c6-3-2-4(8-1-7-2)10(11)5(12)9-3/h1,11H,6H2,(H,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.195 g/mol  logS: -2.73826  SlogP: -0.1139  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.58276e-07  Sterimol/B1: 2.18357  Sterimol/B2: 2.18643  Sterimol/B3: 2.8458
  Sterimol/B4: 6.01368  Sterimol/L: 10.6432 
 
 Surface and Volume Properties
  Accessible surface: 331.981  Positive charged surface: 175.931  Negative charged surface: 156.051  Volume: 143.625
  Hydrophobic surface: 70.6517  Hydrophilic surface: 261.3293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.