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MAYBRIDGE-ZINC04300235

 MMsINC code: MMs02163798
Type: Neutral
Formula: C7H9N3S2
SMILES:   s1cccc1\C=N\N=C(/SC)\N
InChI:   InChI=1/C7H9N3S2/c1-11-7(8)10-9-5-6-3-2-4-12-6/h2-5H,1H3,(H2,8,10)/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.302 g/mol  logS: -2.82552  SlogP: 1.7597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00677892  Sterimol/B1: 2.375  Sterimol/B2: 2.37501  Sterimol/B3: 2.37511
  Sterimol/B4: 5.56397  Sterimol/L: 13.3475 
 
 Surface and Volume Properties
  Accessible surface: 406.407  Positive charged surface: 209.782  Negative charged surface: 196.625  Volume: 182
  Hydrophobic surface: 267.393  Hydrophilic surface: 139.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.