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NCID-ZINC04963063

 MMsINC code: MMs02419697
Type: Neutral
Formula: C15H29NO5S2
SMILES:   S(C(SCC)C(NC(=O)C)C1OC(OC1C(O)CO)(C)C)CC
InChI:   InChI=1/C15H29NO5S2/c1-6-22-14(23-7-2)11(16-9(3)18)13-12(10(19)8-17)20-15(4,5)21-13/h10-14,17,19H,6-8H2,1-5H3,(H,16,18)/t10-,11-,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=69.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.531 g/mol  logS: -3.0288  SlogP: 1.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.409296  Sterimol/B1: 2.06439  Sterimol/B2: 3.42542  Sterimol/B3: 8.2263
  Sterimol/B4: 8.65968  Sterimol/L: 13.4624 
 
 Surface and Volume Properties
  Accessible surface: 639.935  Positive charged surface: 443.925  Negative charged surface: 196.01  Volume: 347.875
  Hydrophobic surface: 413.763  Hydrophilic surface: 226.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.