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NIH-ZINC02727696

 MMsINC code: MMs02524193
Type: Neutral
Formula: C13H21NO2S
SMILES:   s1cccc1CC(=O)NCCCOCCCC
InChI:   InChI=1/C13H21NO2S/c1-2-3-8-16-9-5-7-14-13(15)11-12-6-4-10-17-12/h4,6,10H,2-3,5,7-9,11H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.382 g/mol  logS: -2.78776  SlogP: 2.61357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231555  Sterimol/B1: 3.0001  Sterimol/B2: 3.23346  Sterimol/B3: 3.30811
  Sterimol/B4: 3.90103  Sterimol/L: 20.3122 
 
 Surface and Volume Properties
  Accessible surface: 556.372  Positive charged surface: 385.3  Negative charged surface: 171.073  Volume: 264.25
  Hydrophobic surface: 483.441  Hydrophilic surface: 72.931
 
 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: no related molecules available.