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NCID-ZINC04963038

 MMsINC code: MMs02419671
Type: Neutral
Formula: C13H21NO6S
SMILES:   S(CC)C1OC(COC(=O)C)C(OC(=O)C)C1NC(=O)C
InChI:   InChI=1/C13H21NO6S/c1-5-21-13-11(14-7(2)15)12(19-9(4)17)10(20-13)6-18-8(3)16/h10-13H,5-6H2,1-4H3,(H,14,15)/t10-,11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=61.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.378 g/mol  logS: -2.09283  SlogP: 0.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124871  Sterimol/B1: 2.54337  Sterimol/B2: 2.96341  Sterimol/B3: 4.42594
  Sterimol/B4: 9.46339  Sterimol/L: 13.6765 
 
 Surface and Volume Properties
  Accessible surface: 581.474  Positive charged surface: 385.158  Negative charged surface: 196.316  Volume: 291.375
  Hydrophobic surface: 413.95  Hydrophilic surface: 167.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.