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FDA-ZINC03830916

 MMsINC code: MMs01726828
Type: Neutral
Formula: C20H24N2O2S
SMILES:   S1c2c(C(=O)c3c1cccc3)c(NCCN(CC)CC)ccc2CO
InChI:   InChI=1/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -4.18153  SlogP: 3.8946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366045  Sterimol/B1: 2.34902  Sterimol/B2: 4.17683  Sterimol/B3: 4.80976
  Sterimol/B4: 8.93612  Sterimol/L: 16.3849 
 
 Surface and Volume Properties
  Accessible surface: 631.558  Positive charged surface: 423.416  Negative charged surface: 208.143  Volume: 350.625
  Hydrophobic surface: 474.456  Hydrophilic surface: 157.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01726829
FDA-ZINC03830916