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ASINEX-ZINC02179065

MMsINC code: MMs00264507

Type: Neutral
Formula: C16H20N2OS
SMILES:   S(CCC)C1=Nc2c(cccc2)C(=O)N1C1CCCC1
InChI:   InChI=1/C16H20N2OS/c1-2-11-20-16-17-14-10-6-5-9-13(14)15(19)18(16)12-7-3-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -4.6182  SlogP: 4.2157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692399  Sterimol/B1: 3.31477  Sterimol/B2: 3.53372  Sterimol/B3: 3.63179
  Sterimol/B4: 8.45051  Sterimol/L: 13.7773 
 
 Surface and Volume Properties
  Accessible surface: 530.251  Positive charged surface: 359.883  Negative charged surface: 170.368  Volume: 284.875
  Hydrophobic surface: 462.002  Hydrophilic surface: 68.249
 
 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.