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NCID-ZINC01606625

 MMsINC code: MMs02258561
Type: Neutral
Formula: C5H5N5OS
SMILES:   S=C1[N+]([O-])=C2NC=NC2=C(N1)N
InChI:   InChI=1/C5H5N5OS/c6-3-2-4(8-1-7-2)10(11)5(12)9-3/h1H,(H,7,8)(H3,6,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.195 g/mol  logS: -2.71494  SlogP: -1.4574  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.80774e-07  Sterimol/B1: 2.33188  Sterimol/B2: 2.33412  Sterimol/B3: 3.06621
  Sterimol/B4: 6.40468  Sterimol/L: 9.28174 
 
 Surface and Volume Properties
  Accessible surface: 329.384  Positive charged surface: 194.337  Negative charged surface: 135.047  Volume: 143.125
  Hydrophobic surface: 32.1571  Hydrophilic surface: 297.2269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.