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ENAMINE-ZINC05699480

 MMsINC code: MMs01635222
Type: Neutral
Formula: C13H19NOS
SMILES:   s1cccc1C(=O)CNC1CCCCCC1
InChI:   InChI=1/C13H19NOS/c15-12(13-8-5-9-16-13)10-14-11-6-3-1-2-4-7-11/h5,8-9,11,14H,1-4,6-7,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.367 g/mol  logS: -3.24976  SlogP: 3.2432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646741  Sterimol/B1: 3.26456  Sterimol/B2: 3.44777  Sterimol/B3: 3.73534
  Sterimol/B4: 3.99052  Sterimol/L: 15.1866 
 
 Surface and Volume Properties
  Accessible surface: 469.014  Positive charged surface: 289.279  Negative charged surface: 179.734  Volume: 240
  Hydrophobic surface: 419.497  Hydrophilic surface: 49.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01635223
ENAMINE-ZINC05699480