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NIH-ZINC01022814

 MMsINC code: MMs02522445
Type: Neutral
Formula: C25H30N2O5S
SMILES:   S(=O)(=O)(c1c2c(n(C)c(CN3CCCCC3)c2C(OCC)=O)ccc1OC)c1ccccc1
InChI:   InChI=1/C25H30N2O5S/c1-4-32-25(28)23-20(17-27-15-9-6-10-16-27)26(2)19-13-14-21(31-3)24(22(19)23)33(29,30)18-11-7-5-8-12-18/h5,7-8,11-14H,4,6,9-10,15-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.59 g/mol  logS: -5.07118  SlogP: 4.8079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322005  Sterimol/B1: 1.969  Sterimol/B2: 2.55525  Sterimol/B3: 9.13294
  Sterimol/B4: 9.72712  Sterimol/L: 16.0317 
 
 Surface and Volume Properties
  Accessible surface: 712.408  Positive charged surface: 500.876  Negative charged surface: 207.714  Volume: 439.5
  Hydrophobic surface: 639.811  Hydrophilic surface: 72.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02522446
NIH-ZINC01022814