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PUBCHEM-ZINC05599681

 MMsINC code: MMs03319690
Type: Neutral
Formula: C25H27NO2S
SMILES:   S1c2c(cc(OCc3ccccc3)cc2)C(O)(c2c1cccc2)CCCN(C)C
InChI:   InChI=1/C25H27NO2S/c1-26(2)16-8-15-25(27)21-11-6-7-12-23(21)29-24-14-13-20(17-22(24)25)28-18-19-9-4-3-5-10-19/h3-7,9-14,17,27H,8,15-16,18H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.562 g/mol  logS: -5.64756  SlogP: 5.8858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807011  Sterimol/B1: 2.49534  Sterimol/B2: 2.9507  Sterimol/B3: 4.97837
  Sterimol/B4: 9.45088  Sterimol/L: 18.1896 
 
 Surface and Volume Properties
  Accessible surface: 707.031  Positive charged surface: 467.368  Negative charged surface: 239.664  Volume: 408.5
  Hydrophobic surface: 636.156  Hydrophilic surface: 70.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03319691
PUBCHEM-ZINC05599681