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ENAMINE-ZINC03477742

 MMsINC code: MMs01464348
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C25H26N2O6S/c1-18(19-9-5-4-6-10-19)26-24(28)17-33-25(29)20-13-15-21(16-14-20)34(30,31)27(2)22-11-7-8-12-23(22)32-3/h4-16,18H,17H2,1-3H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -5.82209  SlogP: 3.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371226  Sterimol/B1: 1.969  Sterimol/B2: 4.5181  Sterimol/B3: 4.9463
  Sterimol/B4: 6.3843  Sterimol/L: 23.6449 
 
 Surface and Volume Properties
  Accessible surface: 768.871  Positive charged surface: 465.315  Negative charged surface: 303.557  Volume: 445.625
  Hydrophobic surface: 620.459  Hydrophilic surface: 148.412
 
 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.