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PUBCHEM-ZINC06537013

 MMsINC code: MMs03787723
Type: Neutral
Formula: C5H6N4OS
SMILES:   S=C(NC1=NC(=O)NC=C1)N
InChI:   InChI=1/C5H6N4OS/c6-4(11)8-3-1-2-7-5(10)9-3/h1-2H,(H4,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.196 g/mol  logS: -1.89573  SlogP: -0.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.38258e-07  Sterimol/B1: 2.33178  Sterimol/B2: 2.33422  Sterimol/B3: 2.5277
  Sterimol/B4: 5.61396  Sterimol/L: 10.4265 
 
 Surface and Volume Properties
  Accessible surface: 317.849  Positive charged surface: 172.216  Negative charged surface: 145.633  Volume: 139.125
  Hydrophobic surface: 81.4453  Hydrophilic surface: 236.4037
 
 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.