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MAYBRIDGE-ZINC04377721

 MMsINC code: MMs02172860
Type: Neutral
Formula: C13H13N3S2
SMILES:   s1cccc1\C=N\N=C(/SCc1ccccc1)\N
InChI:   InChI=1/C13H13N3S2/c14-13(16-15-9-12-7-4-8-17-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,14,16)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.4 g/mol  logS: -4.59342  SlogP: 3.5965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410075  Sterimol/B1: 3.32465  Sterimol/B2: 3.61749  Sterimol/B3: 3.6177
  Sterimol/B4: 5.862  Sterimol/L: 17.9756 
 
 Surface and Volume Properties
  Accessible surface: 529.913  Positive charged surface: 280.423  Negative charged surface: 249.49  Volume: 260.75
  Hydrophobic surface: 398.376  Hydrophilic surface: 131.537
 
 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.