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ENAMINE-ZINC07000138

 MMsINC code: MMs01717852
Type: Neutral
Formula: C20H27N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)(C)c2ccc(cc2)C(C)(C)C)CC1
InChI:   InChI=1/C20H27N3O5S/c1-19(2,3)13-5-7-14(8-6-13)20(4)17(25)23(18(26)22-20)11-16(24)21-15-9-10-29(27,28)12-15/h5-8,15H,9-12H2,1-4H3,(H,21,24)(H,22,26)/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.518 g/mol  logS: -4.78353  SlogP: 1.3659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047565  Sterimol/B1: 2.31322  Sterimol/B2: 2.32024  Sterimol/B3: 5.75249
  Sterimol/B4: 6.19304  Sterimol/L: 20.3491 
 
 Surface and Volume Properties
  Accessible surface: 682.589  Positive charged surface: 405.678  Negative charged surface: 276.911  Volume: 383.25
  Hydrophobic surface: 418.514  Hydrophilic surface: 264.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.