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CHEMDIV-ZINC05026316

 MMsINC code: MMs00979977
Type: Neutral
Formula: C20H27N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1cc(cc(c1)C)C)c1c(noc1C)C
InChI:   InChI=1/C20H27N3O5S/c1-13-8-14(2)10-17(9-13)23(12-19(24)21-11-18-6-5-7-27-18)29(25,26)20-15(3)22-28-16(20)4/h8-10,18H,5-7,11-12H2,1-4H3,(H,21,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.518 g/mol  logS: -4.21086  SlogP: 2.39878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121109  Sterimol/B1: 2.25567  Sterimol/B2: 2.48147  Sterimol/B3: 6.83983
  Sterimol/B4: 10.2963  Sterimol/L: 16.9365 
 
 Surface and Volume Properties
  Accessible surface: 686.877  Positive charged surface: 447.042  Negative charged surface: 239.835  Volume: 391.125
  Hydrophobic surface: 577.043  Hydrophilic surface: 109.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.