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NCID-ZINC04958258

 MMsINC code: MMs02418463
Type: Neutral
Formula: C6H8N4O2S
SMILES:   S=C1N(C)C(=O)C(N=O)=C(N)N1C
InChI:   InChI=1/C6H8N4O2S/c1-9-4(7)3(8-12)5(11)10(2)6(9)13/h7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.222 g/mol  logS: -2.21206  SlogP: -0.4307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344265  Sterimol/B1: 2.3766  Sterimol/B2: 2.51385  Sterimol/B3: 3.34335
  Sterimol/B4: 7.20789  Sterimol/L: 9.52389 
 
 Surface and Volume Properties
  Accessible surface: 346.011  Positive charged surface: 208.256  Negative charged surface: 137.754  Volume: 163.25
  Hydrophobic surface: 185.559  Hydrophilic surface: 160.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.