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PUBCHEM-ZINC05772425

 MMsINC code: MMs03382004
Type: Neutral
Formula: C20H17N3OS
SMILES:   s1cccc1C(O)C(n1nnc2c1cccc2)\C=C\c1ccccc1
InChI:   InChI=1/C20H17N3OS/c24-20(19-11-6-14-25-19)18(13-12-15-7-2-1-3-8-15)23-17-10-5-4-9-16(17)21-22-23/h1-14,18,20,24H/b13-12+/t18-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -4.69642  SlogP: 4.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133242  Sterimol/B1: 3.9379  Sterimol/B2: 4.15539  Sterimol/B3: 5.26231
  Sterimol/B4: 5.26637  Sterimol/L: 15.4938 
 
 Surface and Volume Properties
  Accessible surface: 595.212  Positive charged surface: 287.102  Negative charged surface: 308.11  Volume: 330.75
  Hydrophobic surface: 513.092  Hydrophilic surface: 82.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.