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CHEMDIV-ZINC06895939

 MMsINC code: MMs01058145
Type: Neutral
Formula: C15H23NO2S
SMILES:   s1c(CNC2CCCCCCC2)c(cc1C(O)=O)C
InChI:   InChI=1/C15H23NO2S/c1-11-9-13(15(17)18)19-14(11)10-16-12-7-5-3-2-4-6-8-12/h9,12,16H,2-8,10H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.42 g/mol  logS: -3.71642  SlogP: 4.22362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067218  Sterimol/B1: 2.23271  Sterimol/B2: 3.24896  Sterimol/B3: 3.63427
  Sterimol/B4: 6.68786  Sterimol/L: 15.2696 
 
 Surface and Volume Properties
  Accessible surface: 516.733  Positive charged surface: 324.09  Negative charged surface: 192.643  Volume: 278
  Hydrophobic surface: 401.102  Hydrophilic surface: 115.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.