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ASINEX-ZINC04970861

 MMsINC code: MMs00418689
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)N1CCCC1
InChI:   InChI=1/C18H18N2OS/c21-18(19-9-4-5-10-19)16-12-17-15(8-11-22-17)20(16)13-14-6-2-1-3-7-14/h1-3,6-8,11-12H,4-5,9-10,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -3.70468  SlogP: 4.2535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770484  Sterimol/B1: 2.24203  Sterimol/B2: 2.87099  Sterimol/B3: 4.71029
  Sterimol/B4: 9.02298  Sterimol/L: 14.1484 
 
 Surface and Volume Properties
  Accessible surface: 536.922  Positive charged surface: 313.969  Negative charged surface: 222.954  Volume: 301
  Hydrophobic surface: 505.693  Hydrophilic surface: 31.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.