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NCID-ZINC06018977

 MMsINC code: MMs02517765
Type: Neutral
Formula: C15H23NO2S
SMILES:   s1cccc1C1(N2CC(O)C(O)CC2)CCCCC1
InChI:   InChI=1/C15H23NO2S/c17-12-6-9-16(11-13(12)18)15(7-2-1-3-8-15)14-5-4-10-19-14/h4-5,10,12-13,17-18H,1-3,6-9,11H2/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.42 g/mol  logS: -2.47967  SlogP: 2.6465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321258  Sterimol/B1: 2.66331  Sterimol/B2: 3.82903  Sterimol/B3: 3.96968
  Sterimol/B4: 8.66597  Sterimol/L: 10.7725 
 
 Surface and Volume Properties
  Accessible surface: 471.08  Positive charged surface: 329.892  Negative charged surface: 141.188  Volume: 271.25
  Hydrophobic surface: 385.755  Hydrophilic surface: 85.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02517766
NCID-ZINC06018977