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ASINEX-ZINC04971069

 MMsINC code: MMs00418809
Type: Neutral
Formula: C16H16N2OS
SMILES:   s1c2cc(n(c2cc1)C)C(=O)NCCc1ccccc1
InChI:   InChI=1/C16H16N2OS/c1-18-13-8-10-20-15(13)11-14(18)16(19)17-9-7-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.383 g/mol  logS: -3.31976  SlogP: 3.57147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413752  Sterimol/B1: 1.969  Sterimol/B2: 3.53667  Sterimol/B3: 3.82107
  Sterimol/B4: 6.90852  Sterimol/L: 18.1041 
 
 Surface and Volume Properties
  Accessible surface: 538.535  Positive charged surface: 302.217  Negative charged surface: 236.318  Volume: 275.875
  Hydrophobic surface: 494.726  Hydrophilic surface: 43.809
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.