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PUBCHEM-ZINC05735012

 MMsINC code: MMs03365121
Type: Neutral
Formula: C20H27NO4S
SMILES:   S(=O)(C)c1cc(ccc1O)C(O)CNC(CCc1ccc(OC)cc1)C
InChI:   InChI=1/C20H27NO4S/c1-14(4-5-15-6-9-17(25-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)26(3)24/h6-12,14,19,21-23H,4-5,13H2,1-3H3/t14-,19-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.505 g/mol  logS: -3.25979  SlogP: 2.87797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411821  Sterimol/B1: 2.13101  Sterimol/B2: 3.52583  Sterimol/B3: 3.8652
  Sterimol/B4: 7.59466  Sterimol/L: 21.2221 
 
 Surface and Volume Properties
  Accessible surface: 676.284  Positive charged surface: 452.296  Negative charged surface: 223.987  Volume: 368.5
  Hydrophobic surface: 510.578  Hydrophilic surface: 165.706
 
 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


MMs03365122
PUBCHEM-ZINC05735012