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PUBCHEM-ZINC03870895

 MMsINC code: MMs03080023
Type: Neutral
Formula: C28H29N3O4S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(N2CCC(CC2)c2cc
ccc2)cc1
InChI:   InChI=1/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.623 g/mol  logS: -5.52169  SlogP: 4.52607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109802  Sterimol/B1: 4.25266  Sterimol/B2: 4.48438  Sterimol/B3: 4.95566
  Sterimol/B4: 5.27653  Sterimol/L: 19.5308 
 
 Surface and Volume Properties
  Accessible surface: 700.252  Positive charged surface: 411.054  Negative charged surface: 286.155  Volume: 468.25
  Hydrophobic surface: 501.624  Hydrophilic surface: 198.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03080024
PUBCHEM-ZINC03870895