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IFLAB-ZINC02692401

 MMsINC code: MMs01994009
Type: Neutral
Formula: C25H28N2O5S
SMILES:   S(=O)(=O)(c1cnc2c(cc(OCC)cc2)c1N1CC(CCC1)C(OCC)=O)c1ccccc1
InChI:   InChI=1/C25H28N2O5S/c1-3-31-19-12-13-22-21(15-19)24(27-14-8-9-18(17-27)25(28)32-4-2)23(16-26-22)33(29,30)20-10-6-5-7-11-20/h5-7,10-13,15-16,18H,3-4,8-9,14,17H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.574 g/mol  logS: -5.28721  SlogP: 4.2458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216112  Sterimol/B1: 2.93991  Sterimol/B2: 3.85896  Sterimol/B3: 6.18197
  Sterimol/B4: 11.4248  Sterimol/L: 15.8037 
 
 Surface and Volume Properties
  Accessible surface: 720.49  Positive charged surface: 461.569  Negative charged surface: 255.559  Volume: 432.375
  Hydrophobic surface: 556.268  Hydrophilic surface: 164.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.