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CHEMBLOCK-ZINC04577218

 MMsINC code: MMs00558586
Type: Ionized
Formula: C20H22NO4S-
SMILES:   S1CC(NC1c1cc(OCC)c(OCc2ccccc2C)cc1)C(=O)[O-]
InChI:   InChI=1/C20H23NO4S/c1-3-24-18-10-14(19-21-16(12-26-19)20(22)23)8-9-17(18)25-11-15-7-5-4-6-13(15)2/h4-10,16,19,21H,3,11-12H2,1-2H3,(H,22,23)/p-1/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -5.07291  SlogP: 2.78812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348013  Sterimol/B1: 2.46493  Sterimol/B2: 3.58631  Sterimol/B3: 4.40205
  Sterimol/B4: 9.8329  Sterimol/L: 18.766 
 
 Surface and Volume Properties
  Accessible surface: 652.022  Positive charged surface: 381.805  Negative charged surface: 270.217  Volume: 355.75
  Hydrophobic surface: 489.761  Hydrophilic surface: 162.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00558585
CHEMBLOCK-ZINC04577218