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IBS-ZINC02204340

 MMsINC code: MMs01801814
Type: Neutral
Formula: C25H38N2O3S
SMILES:   S(=O)(=O)(N(CC(O)CN(CC(C)C)CC(C)C)c1cc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C25H38N2O3S/c1-19(2)15-26(16-20(3)4)17-24(28)18-27(23-9-7-8-22(6)14-23)31(29,30)25-12-10-21(5)11-13-25/h7-14,19-20,24,28H,15-18H2,1-6H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.656 g/mol  logS: -5.22699  SlogP: 4.47364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961143  Sterimol/B1: 2.85357  Sterimol/B2: 3.7692  Sterimol/B3: 5.23106
  Sterimol/B4: 10.0203  Sterimol/L: 17.1044 
 
 Surface and Volume Properties
  Accessible surface: 766.51  Positive charged surface: 497.482  Negative charged surface: 269.029  Volume: 461.25
  Hydrophobic surface: 640.299  Hydrophilic surface: 126.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01801815
IBS-ZINC02204340