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NCID-ZINC05370838

 MMsINC code: MMs02455747
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)=87.312 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: 0.265636  Sterimol/B1: 2.22347  Sterimol/B2: 2.37282  Sterimol/B3: 7.64264
  Sterimol/B4: 10.2879  Sterimol/L: 16.1161 
 
 Surface and Volume Properties
  Accessible surface: 773.138  Positive charged surface: 497.213  Negative charged surface: 275.925  Volume: 452.5
  Hydrophobic surface: 587.29  Hydrophilic surface: 185.848
 
 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.