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MAYBRIDGE-ZINC00108931

 MMsINC code: MMs02133053
Type: Neutral
Formula: C15H13N3O2S2
SMILES:   S1CCn2c1nc(-c1ccccc1)c2\C=C(/S(=O)(=O)C)\C#N
InChI:   InChI=1/C15H13N3O2S2/c1-22(19,20)12(10-16)9-13-14(11-5-3-2-4-6-11)17-15-18(13)7-8-21-15/h2-6,9H,7-8H2,1H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.42 g/mol  logS: -5.23666  SlogP: 2.83128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13194  Sterimol/B1: 2.50514  Sterimol/B2: 3.04528  Sterimol/B3: 4.35677
  Sterimol/B4: 9.01124  Sterimol/L: 13.5133 
 
 Surface and Volume Properties
  Accessible surface: 514.136  Positive charged surface: 277.241  Negative charged surface: 236.894  Volume: 284.375
  Hydrophobic surface: 344.38  Hydrophilic surface: 169.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.