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IBS-ZINC02217885

 MMsINC code: MMs01806200
Type: Neutral
Formula: C4H6N4OS
SMILES:   S=C1NC2NC(=O)NC2N1
InChI:   InChI=1/C4H6N4OS/c9-3-5-1-2(6-3)8-4(10)7-1/h1-2H,(H2,5,6,9)(H2,7,8,10)/t1-,2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.185 g/mol  logS: -0.8939  SlogP: -1.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996516  Sterimol/B1: 2.54269  Sterimol/B2: 2.62256  Sterimol/B3: 3.32542
  Sterimol/B4: 4.06765  Sterimol/L: 11.1102 
 
 Surface and Volume Properties
  Accessible surface: 308.385  Positive charged surface: 179.826  Negative charged surface: 128.559  Volume: 124.25
  Hydrophobic surface: 33.4752  Hydrophilic surface: 274.9098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.