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IBS-ZINC02256922

 MMsINC code: MMs01816640
Type: Neutral
Formula: C25H31NO2S
SMILES:   s1cccc1C(NCCC(c1ccccc1OC)c1ccc(OC(C)C)cc1)C
InChI:   InChI=1/C25H31NO2S/c1-18(2)28-21-13-11-20(12-14-21)22(23-8-5-6-9-24(23)27-4)15-16-26-19(3)25-10-7-17-29-25/h5-14,17-19,22,26H,15-16H2,1-4H3/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.594 g/mol  logS: -5.68804  SlogP: 6.5122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128426  Sterimol/B1: 3.99046  Sterimol/B2: 5.31305  Sterimol/B3: 5.48473
  Sterimol/B4: 8.07494  Sterimol/L: 18.8226 
 
 Surface and Volume Properties
  Accessible surface: 754.251  Positive charged surface: 482.193  Negative charged surface: 272.059  Volume: 422.875
  Hydrophobic surface: 672.356  Hydrophilic surface: 81.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01816641
IBS-ZINC02256922