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ASINEX-ZINC04040451

 MMsINC code: MMs00297998
Type: Neutral
Formula: C17H23NO4S
SMILES:   S1CC(NC(=O)c2ccccc2)C(O)C1CCCCC(OC)=O
InChI:   InChI=1/C17H23NO4S/c1-22-15(19)10-6-5-9-14-16(20)13(11-23-14)18-17(21)12-7-3-2-4-8-12/h2-4,7-8,13-14,16,20H,5-6,9-11H2,1H3,(H,18,21)/t13-,14+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.44 g/mol  logS: -3.36459  SlogP: 1.9947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0289931  Sterimol/B1: 3.58886  Sterimol/B2: 3.82036  Sterimol/B3: 4.15484
  Sterimol/B4: 4.6246  Sterimol/L: 21.8118 
 
 Surface and Volume Properties
  Accessible surface: 631.105  Positive charged surface: 429.418  Negative charged surface: 201.687  Volume: 324.75
  Hydrophobic surface: 480.732  Hydrophilic surface: 150.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.