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PUBCHEM-ZINC00337227

 MMsINC code: MMs02658159
Type: Neutral
Formula: C12H17NOS
SMILES:   s1cccc1C1(CCCCC1)CC(=O)N
InChI:   InChI=1/C12H17NOS/c13-11(14)9-12(6-2-1-3-7-12)10-5-4-8-15-10/h4-5,8H,1-3,6-7,9H2,(H2,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.34 g/mol  logS: -3.23422  SlogP: 2.8254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283104  Sterimol/B1: 2.68979  Sterimol/B2: 2.989  Sterimol/B3: 4.26698
  Sterimol/B4: 6.4016  Sterimol/L: 11.5113 
 
 Surface and Volume Properties
  Accessible surface: 409.736  Positive charged surface: 268.166  Negative charged surface: 141.57  Volume: 217.25
  Hydrophobic surface: 325.651  Hydrophilic surface: 84.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.