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OTAVA-ZINC05009605

 MMsINC code: MMs02586597
Type: Neutral
Formula: C15H15N3OS
SMILES:   SC=1NC(=O)C(C#N)=C(N=1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C15H15N3OS/c1-15(2,3)10-6-4-9(5-7-10)12-11(8-16)13(19)18-14(20)17-12/h4-7H,1-3H3,(H2,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.371 g/mol  logS: -6.18426  SlogP: 2.63438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717687  Sterimol/B1: 2.69454  Sterimol/B2: 3.40903  Sterimol/B3: 4.12958
  Sterimol/B4: 6.6958  Sterimol/L: 13.8961 
 
 Surface and Volume Properties
  Accessible surface: 511.021  Positive charged surface: 277.537  Negative charged surface: 233.484  Volume: 269.625
  Hydrophobic surface: 251.043  Hydrophilic surface: 259.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.