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PUBCHEM-ZINC06520198

 MMsINC code: MMs03778707
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(C=1N(COCCOC(=O)C2CCCCC2)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C21H26N2O5S/c1-15-18(24)22-21(26)23(19(15)29-17-10-6-3-7-11-17)14-27-12-13-28-20(25)16-8-4-2-5-9-16/h3,6-7,10-11,16H,2,4-5,8-9,12-14H2,1H3,(H,22,24,26)

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Potential Energy
Epot(MMFF94)=36.0525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -5.60534  SlogP: 3.6596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714717  Sterimol/B1: 2.35034  Sterimol/B2: 3.25513  Sterimol/B3: 6.32111
  Sterimol/B4: 7.55271  Sterimol/L: 18.6494 
 
 Surface and Volume Properties
  Accessible surface: 682.349  Positive charged surface: 446.146  Negative charged surface: 236.203  Volume: 388.5
  Hydrophobic surface: 519.758  Hydrophilic surface: 162.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.