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ENAMINE-ZINC03357900

 MMsINC code: MMs01393992
Type: Neutral
Formula: C24H26N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1c2cc(OC)ccc2ccc1O)\C=C\c1ccccc1
InChI:   InChI=1/C24H26N2O4S/c1-30-21-9-7-20-8-10-24(27)23(22(20)17-21)18-25-12-14-26(15-13-25)31(28,29)16-11-19-5-3-2-4-6-19/h2-11,16-17,27H,12-15,18H2,1H3/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.548 g/mol  logS: -4.89599  SlogP: 3.9387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128806  Sterimol/B1: 2.14405  Sterimol/B2: 4.03528  Sterimol/B3: 6.10378
  Sterimol/B4: 9.68401  Sterimol/L: 17.758 
 
 Surface and Volume Properties
  Accessible surface: 719.472  Positive charged surface: 452.858  Negative charged surface: 259.341  Volume: 409.375
  Hydrophobic surface: 607.976  Hydrophilic surface: 111.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01393993
ENAMINE-ZINC03357900