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PUBCHEM-ZINC02739544

 MMsINC code: MMs02914253
Type: Neutral
Formula: C12H17NOS
SMILES:   s1cccc1CC(=O)N1CCCCCC1
InChI:   InChI=1/C12H17NOS/c14-12(10-11-6-5-9-15-11)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.34 g/mol  logS: -2.24908  SlogP: 2.69317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13509  Sterimol/B1: 2.76234  Sterimol/B2: 3.63544  Sterimol/B3: 4.37676
  Sterimol/B4: 4.40342  Sterimol/L: 13.1901 
 
 Surface and Volume Properties
  Accessible surface: 435.356  Positive charged surface: 280.236  Negative charged surface: 155.12  Volume: 224.875
  Hydrophobic surface: 414.74  Hydrophilic surface: 20.616
 
 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.