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ASINEX-ZINC02062193

MMsINC code: MMs00262142

Type: Neutral
Formula: C18H18N2OS
SMILES:   S(CCC)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C
InChI:   InChI=1/C18H18N2OS/c1-3-12-22-18-19-16-7-5-4-6-15(16)17(21)20(18)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -5.96006  SlogP: 4.78612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707395  Sterimol/B1: 2.54919  Sterimol/B2: 3.62123  Sterimol/B3: 3.62541
  Sterimol/B4: 11.2825  Sterimol/L: 14.7866 
 
 Surface and Volume Properties
  Accessible surface: 576.474  Positive charged surface: 352.528  Negative charged surface: 223.946  Volume: 304.625
  Hydrophobic surface: 496.348  Hydrophilic surface: 80.126
 
 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.