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PUBCHEM-ZINC00444047

 MMsINC code: MMs02684547
Type: Neutral
Formula: C11H15NOS
SMILES:   S(CCC(=O)NCC)c1ccccc1
InChI:   InChI=1/C11H15NOS/c1-2-12-11(13)8-9-14-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.313 g/mol  logS: -2.78798  SlogP: 2.3049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130686  Sterimol/B1: 2.37508  Sterimol/B2: 2.37579  Sterimol/B3: 3.88637
  Sterimol/B4: 4.00822  Sterimol/L: 16.0542 
 
 Surface and Volume Properties
  Accessible surface: 454.63  Positive charged surface: 282.555  Negative charged surface: 172.075  Volume: 214
  Hydrophobic surface: 349.329  Hydrophilic surface: 105.301
 
 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.