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CHEMBLOCK-ZINC04577218

 MMsINC code: MMs00558585
Type: Neutral
Formula: C20H23NO4S
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)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.473 g/mol  logS: -4.81246  SlogP: 4.12282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285537  Sterimol/B1: 2.39837  Sterimol/B2: 3.49384  Sterimol/B3: 4.11523
  Sterimol/B4: 10.5139  Sterimol/L: 18.9693 
 
 Surface and Volume Properties
  Accessible surface: 665.568  Positive charged surface: 411.969  Negative charged surface: 253.6  Volume: 355
  Hydrophobic surface: 489.696  Hydrophilic surface: 175.872
 
 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


MMs00558586
CHEMBLOCK-ZINC04577218