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PUBCHEM-ZINC05298683

 MMsINC code: MMs03235354
Type: Neutral
Formula: C9H17NO5S
SMILES:   S=C(OCCC)NC1OCC(O)C(O)C1O
InChI:   InChI=1/C9H17NO5S/c1-2-3-14-9(16)10-8-7(13)6(12)5(11)4-15-8/h5-8,11-13H,2-4H2,1H3,(H,10,16)/t5-,6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=65.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.303 g/mol  logS: -1.16846  SlogP: -1.2735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876009  Sterimol/B1: 3.40605  Sterimol/B2: 3.79943  Sterimol/B3: 4.60302
  Sterimol/B4: 4.73499  Sterimol/L: 14.4021 
 
 Surface and Volume Properties
  Accessible surface: 462.239  Positive charged surface: 318.471  Negative charged surface: 143.768  Volume: 222.625
  Hydrophobic surface: 222.27  Hydrophilic surface: 239.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.