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ANALYTICONDISCOVERY-ZINC04277837

 MMsINC code: MMs00035375
Type: Neutral
Formula: C24H29N3O7S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)C)c1cc
ccc1
InChI:   InChI=1/C24H29N3O7S/c1-17(28)26-13-14-27(35(31,32)20-7-5-4-6-8-20)22(16-26)23(29)25-21(24(30)34-3)15-18-9-11-19(33-2)12-10-18/h4-12,21-22H,13-16H2,1-3H3,(H,25,29)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.576 g/mol  logS: -3.98171  SlogP: 0.81707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128566  Sterimol/B1: 2.22693  Sterimol/B2: 2.78242  Sterimol/B3: 6.20514
  Sterimol/B4: 10.4135  Sterimol/L: 17.5301 
 
 Surface and Volume Properties
  Accessible surface: 703.013  Positive charged surface: 492.116  Negative charged surface: 210.897  Volume: 458.875
  Hydrophobic surface: 594.768  Hydrophilic surface: 108.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.