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COMGENEX-ZINC04373766

 MMsINC code: MMs01133435
Type: Neutral
Formula: C18H19NO4S
SMILES:   S1CC(NC1c1cc(OCc2ccccc2)c(OC)cc1)C(O)=O
InChI:   InChI=1/C18H19NO4S/c1-22-15-8-7-13(17-19-14(11-24-17)18(20)21)9-16(15)23-10-12-5-3-2-4-6-12/h2-9,14,17,19H,10-11H2,1H3,(H,20,21)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -4.01133  SlogP: 3.4243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624314  Sterimol/B1: 2.19321  Sterimol/B2: 3.65521  Sterimol/B3: 4.35625
  Sterimol/B4: 8.47125  Sterimol/L: 18.4256 
 
 Surface and Volume Properties
  Accessible surface: 610.512  Positive charged surface: 376.573  Negative charged surface: 233.939  Volume: 318.75
  Hydrophobic surface: 444.711  Hydrophilic surface: 165.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01133436
COMGENEX-ZINC04373766