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CHEMBLOCK-ZINC04577221

 MMsINC code: MMs00558589
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2873 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: 0.0252241  Sterimol/B1: 2.42263  Sterimol/B2: 2.79751  Sterimol/B3: 4.01815
  Sterimol/B4: 10.6884  Sterimol/L: 18.6661 
 
 Surface and Volume Properties
  Accessible surface: 666.065  Positive charged surface: 413.41  Negative charged surface: 252.655  Volume: 354.25
  Hydrophobic surface: 486.213  Hydrophilic surface: 179.852
 
 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


MMs00558590
CHEMBLOCK-ZINC04577221