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NCID-ZINC05370844

 MMsINC code: MMs02455750
Type: Neutral
Formula: C20H33NO9S2
SMILES:   S(C(SCC)C(NC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C)CC
InChI:   InChI=1/C20H33NO9S2/c1-8-31-20(32-9-2)17(21-11(3)22)19(30-15(7)26)18(29-14(6)25)16(28-13(5)24)10-27-12(4)23/h16-20H,8-10H2,1-7H3,(H,21,22)/t16-,17+,18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=95.9532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.614 g/mol  logS: -3.9515  SlogP: 1.6816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273988  Sterimol/B1: 2.85814  Sterimol/B2: 3.28871  Sterimol/B3: 8.2585
  Sterimol/B4: 8.5377  Sterimol/L: 18.4156 
 
 Surface and Volume Properties
  Accessible surface: 765.607  Positive charged surface: 487.173  Negative charged surface: 278.433  Volume: 450.375
  Hydrophobic surface: 576.898  Hydrophilic surface: 188.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.