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NCID-ZINC01676136

 MMsINC code: MMs02311370
Type: Neutral
Formula: C5H8N4OS
SMILES:   S=C1NC(=O)C(N)=C(N)N1C
InChI:   InChI=1/C5H8N4OS/c1-9-3(7)2(6)4(10)8-5(9)11/h6-7H2,1H3,(H,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.212 g/mol  logS: -1.58199  SlogP: -1.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225845  Sterimol/B1: 2.34141  Sterimol/B2: 2.513  Sterimol/B3: 3.33156
  Sterimol/B4: 5.25246  Sterimol/L: 9.52474 
 
 Surface and Volume Properties
  Accessible surface: 322.898  Positive charged surface: 203.748  Negative charged surface: 119.151  Volume: 141.5
  Hydrophobic surface: 72.8435  Hydrophilic surface: 250.0545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.