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ENAMINE-ZINC05825219

 MMsINC code: MMs01641264
Type: Neutral
Formula: C19H26N2O6S
SMILES:   S1(=O)(=O)CC(NC(=O)COC(=O)C(NC(=O)c2ccc(cc2)C)C(C)C)CC1
InChI:   InChI=1/C19H26N2O6S/c1-12(2)17(21-18(23)14-6-4-13(3)5-7-14)19(24)27-10-16(22)20-15-8-9-28(25,26)11-15/h4-7,12,15,17H,8-11H2,1-3H3,(H,20,22)(H,21,23)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.491 g/mol  logS: -3.7782  SlogP: 0.59592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427421  Sterimol/B1: 2.32272  Sterimol/B2: 3.94739  Sterimol/B3: 3.99381
  Sterimol/B4: 6.98639  Sterimol/L: 21.6974 
 
 Surface and Volume Properties
  Accessible surface: 698.542  Positive charged surface: 413.04  Negative charged surface: 285.502  Volume: 373.625
  Hydrophobic surface: 485.639  Hydrophilic surface: 212.903
 
 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.