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OTAVA-ZINC05374474

MMsINC code: MMs02594540

Type: Neutral
Formula: C16H15N3OS
SMILES:   S1\C(=C\c2n(ccc2)C)\C(=O)N=C1N(C)c1ccccc1
InChI:   InChI=1/C16H15N3OS/c1-18-10-6-9-13(18)11-14-15(20)17-16(21-14)19(2)12-7-4-3-5-8-12/h3-11H,1-2H3/b14-11+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.0037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -3.39345  SlogP: 3.491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912914  Sterimol/B1: 2.34791  Sterimol/B2: 3.5885  Sterimol/B3: 5.28054
  Sterimol/B4: 5.49704  Sterimol/L: 14.9547 
 
 Surface and Volume Properties
  Accessible surface: 537.599  Positive charged surface: 329.584  Negative charged surface: 208.015  Volume: 286.5
  Hydrophobic surface: 445.395  Hydrophilic surface: 92.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.