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TIMTEC-ZINC00027659

 MMsINC code: MMs03944482
Type: Neutral
Formula: C13H23NO6S
SMILES:   S=C(OC1CCCCC1)NC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C13H23NO6S/c15-6-8-9(16)10(17)11(18)12(20-8)14-13(21)19-7-4-2-1-3-5-7/h7-12,15-18H,1-6H2,(H,14,21)/t8-,9+,10+,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=89.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.394 g/mol  logS: -1.90808  SlogP: -0.9899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674025  Sterimol/B1: 3.63492  Sterimol/B2: 3.64507  Sterimol/B3: 4.60355
  Sterimol/B4: 5.69546  Sterimol/L: 15.3359 
 
 Surface and Volume Properties
  Accessible surface: 549.113  Positive charged surface: 404.807  Negative charged surface: 144.306  Volume: 284.625
  Hydrophobic surface: 315.204  Hydrophilic surface: 233.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.