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PUBCHEM-ZINC05343222

MMsINC code: MMs03245019

Type: Neutral
Formula: C11H16N2OS
SMILES:   s1cccc1CC(=O)N1CCN(CC1)C
InChI:   InChI=1/C11H16N2OS/c1-12-4-6-13(7-5-12)11(14)9-10-3-2-8-15-10/h2-3,8H,4-7,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.3725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.328 g/mol  logS: -1.33989  SlogP: 1.06457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088472  Sterimol/B1: 2.74003  Sterimol/B2: 3.35105  Sterimol/B3: 4.07285
  Sterimol/B4: 4.28639  Sterimol/L: 14.6513 
 
 Surface and Volume Properties
  Accessible surface: 442.657  Positive charged surface: 316.576  Negative charged surface: 126.08  Volume: 219.25
  Hydrophobic surface: 414.062  Hydrophilic surface: 28.595
 
 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


MMs03245020
PUBCHEM-ZINC05343222