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OTAVA-ZINC05033573

 MMsINC code: MMs02588467
Type: Neutral
Formula: C19H18N6OS2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)C(Sc1nnnn1-c1ccccc1)C
InChI:   InChI=1/C19H18N6OS2/c1-12(27-19-22-23-24-25(19)13-7-3-2-4-8-13)17(26)21-18-15(11-20)14-9-5-6-10-16(14)28-18/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,21,26)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.526 g/mol  logS: -6.40486  SlogP: 3.59352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02406  Sterimol/B1: 2.40461  Sterimol/B2: 3.05217  Sterimol/B3: 4.54048
  Sterimol/B4: 7.63395  Sterimol/L: 19.6735 
 
 Surface and Volume Properties
  Accessible surface: 656.14  Positive charged surface: 347.729  Negative charged surface: 274.625  Volume: 367.25
  Hydrophobic surface: 486.117  Hydrophilic surface: 170.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.