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ASINEX-ZINC04971211

MMsINC code: MMs00418884

Type: Neutral
Formula: C21H18N2OS
SMILES:   s1c2cc(n(c2cc1)C)C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H18N2OS/c1-23-17-12-13-25-19(17)14-18(23)21(24)22-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,20H,1H3,(H,22,24)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.9506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.454 g/mol  logS: -5.02619  SlogP: 5.2139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136242  Sterimol/B1: 2.51223  Sterimol/B2: 4.31545  Sterimol/B3: 6.07277
  Sterimol/B4: 7.02047  Sterimol/L: 15.4407 
 
 Surface and Volume Properties
  Accessible surface: 601.164  Positive charged surface: 313.338  Negative charged surface: 287.826  Volume: 339
  Hydrophobic surface: 573.949  Hydrophilic surface: 27.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.