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KEYORGANICS-ZINC04106950

 MMsINC code: MMs02123680
Type: Neutral
Formula: C15H21NO3S
SMILES:   S(=O)(=O)(N1CCOC12CCCCC2)c1ccc(cc1)C
InChI:   InChI=1/C15H21NO3S/c1-13-5-7-14(8-6-13)20(17,18)16-11-12-19-15(16)9-3-2-4-10-15/h5-8H,2-4,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=260.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -3.59094  SlogP: 2.67632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174027  Sterimol/B1: 3.10987  Sterimol/B2: 4.11527  Sterimol/B3: 4.97159
  Sterimol/B4: 5.61352  Sterimol/L: 13.1336 
 
 Surface and Volume Properties
  Accessible surface: 480.602  Positive charged surface: 324.006  Negative charged surface: 156.596  Volume: 271
  Hydrophobic surface: 435.312  Hydrophilic surface: 45.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.