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NCID-ZINC01671830

 MMsINC code: MMs02307925
Type: Neutral
Formula: C5H4N4S2
SMILES:   S1c2ncnc(N)c2NC1=S
InChI:   InChI=1/C5H4N4S2/c6-3-2-4(8-1-7-3)11-5(10)9-2/h1H,(H,9,10)(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.247 g/mol  logS: -2.69868  SlogP: 0.8613  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.48644e-07  Sterimol/B1: 2.33191  Sterimol/B2: 2.33409  Sterimol/B3: 3.03848
  Sterimol/B4: 5.2788  Sterimol/L: 11.1966 
 
 Surface and Volume Properties
  Accessible surface: 327.82  Positive charged surface: 159.98  Negative charged surface: 167.84  Volume: 144.125
  Hydrophobic surface: 30.8448  Hydrophilic surface: 296.9752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.