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NCID-ZINC05699618

 MMsINC code: MMs02486300
Type: Neutral
Formula: C20H32O10S2
SMILES:   S(C(SCC)(C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C)COC(=O)C)CC
InChI:   InChI=1/C20H32O10S2/c1-8-31-20(32-9-2,11-27-13(4)22)19(30-16(7)25)18(29-15(6)24)17(28-14(5)23)10-26-12(3)21/h17-19H,8-11H2,1-7H3/t17-,18-,19+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.598 g/mol  logS: -4.36233  SlogP: 2.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315946  Sterimol/B1: 2.52029  Sterimol/B2: 3.67036  Sterimol/B3: 8.67588
  Sterimol/B4: 8.74485  Sterimol/L: 15.7356 
 
 Surface and Volume Properties
  Accessible surface: 750.921  Positive charged surface: 467.115  Negative charged surface: 283.806  Volume: 448
  Hydrophobic surface: 564.669  Hydrophilic surface: 186.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.