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COMGENEX-ZINC04930398

 MMsINC code: MMs01171005
Type: Neutral
Formula: C17H23NO3S
SMILES:   S1CC(N(C(=O)CC)C1c1ccccc1)C(OCCCC)=O
InChI:   InChI=1/C17H23NO3S/c1-3-5-11-21-17(20)14-12-22-16(18(14)15(19)4-2)13-9-7-6-8-10-13/h6-10,14,16H,3-5,11-12H2,1-2H3/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.441 g/mol  logS: -4.10797  SlogP: 3.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169933  Sterimol/B1: 3.88642  Sterimol/B2: 5.07837  Sterimol/B3: 5.36094
  Sterimol/B4: 5.80723  Sterimol/L: 14.9418 
 
 Surface and Volume Properties
  Accessible surface: 585.506  Positive charged surface: 396.471  Negative charged surface: 189.035  Volume: 316
  Hydrophobic surface: 466.554  Hydrophilic surface: 118.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.