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PUBCHEM-ZINC05677537

MMsINC code: MMs03344685

Type: Neutral
Formula: C11H15NOS
SMILES:   s1cccc1CC(=O)N1CCCCC1
InChI:   InChI=1/C11H15NOS/c13-11(9-10-5-4-8-14-10)12-6-2-1-3-7-12/h4-5,8H,1-3,6-7,9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.4358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.313 g/mol  logS: -2.04731  SlogP: 2.30307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899886  Sterimol/B1: 2.98527  Sterimol/B2: 3.54617  Sterimol/B3: 3.8894
  Sterimol/B4: 4.26228  Sterimol/L: 13.3248 
 
 Surface and Volume Properties
  Accessible surface: 421.516  Positive charged surface: 271.963  Negative charged surface: 149.553  Volume: 208.5
  Hydrophobic surface: 395.746  Hydrophilic surface: 25.77
 
 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.