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PUBCHEM-ZINC05418645

 MMsINC code: MMs03263055
Type: Neutral
Formula: C10H15NOS
SMILES:   s1cccc1C(=O)NCCCCC
InChI:   InChI=1/C10H15NOS/c1-2-3-4-7-11-10(12)9-6-5-8-13-9/h5-6,8H,2-4,7H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.98777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.302 g/mol  logS: -2.8971  SlogP: 2.6681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018857  Sterimol/B1: 2.37534  Sterimol/B2: 2.37638  Sterimol/B3: 3.73211
  Sterimol/B4: 3.80603  Sterimol/L: 15.7416 
 
 Surface and Volume Properties
  Accessible surface: 434.099  Positive charged surface: 263.457  Negative charged surface: 170.641  Volume: 201.75
  Hydrophobic surface: 365.451  Hydrophilic surface: 68.648
 
 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.