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ENAMINE-ZINC03335813

 MMsINC code: MMs01379688
Type: Neutral
Formula: C27H29FN2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(OCC(=O)c1cc(n(c1C)-c1ccc(F)
cc1)C)=O
InChI:   InChI=1/C27H29FN2O6S/c1-19-17-25(20(2)30(19)23-8-6-22(28)7-9-23)26(31)18-36-27(32)12-5-21-3-10-24(11-4-21)37(33,34)29-13-15-35-16-14-29/h3-4,6-11,17H,5,12-16,18H2,1-2H3

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Potential Energy
Epot(MMFF94)=116.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.601 g/mol  logS: -5.09714  SlogP: 3.61281  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221669  Sterimol/B1: 2.17246  Sterimol/B2: 3.03406  Sterimol/B3: 4.34406
  Sterimol/B4: 6.86609  Sterimol/L: 27.1298 
 
 Surface and Volume Properties
  Accessible surface: 846.664  Positive charged surface: 517.027  Negative charged surface: 329.636  Volume: 481.25
  Hydrophobic surface: 704.435  Hydrophilic surface: 142.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.