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ENAMINE-ZINC03409553

 MMsINC code: MMs01424808
Type: Neutral
Formula: C23H27NO7S2
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)C(OC(=O)c1cc(S(=O)(=O)C)ccc1)C
)C
InChI:   InChI=1/C23H27NO7S2/c1-5-30-23(27)19-17-10-9-13(2)11-18(17)32-21(19)24-20(25)14(3)31-22(26)15-7-6-8-16(12-15)33(4,28)29/h6-8,12-14H,5,9-11H2,1-4H3,(H,24,25)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=104.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.601 g/mol  logS: -6.50892  SlogP: 3.63704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541117  Sterimol/B1: 2.54059  Sterimol/B2: 2.77867  Sterimol/B3: 6.27594
  Sterimol/B4: 10.8439  Sterimol/L: 21.205 
 
 Surface and Volume Properties
  Accessible surface: 804.584  Positive charged surface: 477.6  Negative charged surface: 326.983  Volume: 436.375
  Hydrophobic surface: 584.591  Hydrophilic surface: 219.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.