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PUBCHEM-ZINC06891049

 MMsINC code: MMs03891799
Type: Neutral
Formula: C10H19NO6S
SMILES:   S=C(OCCC)NC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C10H19NO6S/c1-2-3-16-10(18)11-9-8(15)7(14)6(13)5(4-12)17-9/h5-9,12-15H,2-4H2,1H3,(H,11,18)/t5-,6+,7+,8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=70.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.329 g/mol  logS: -0.96592  SlogP: -1.9126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825442  Sterimol/B1: 2.91024  Sterimol/B2: 4.82329  Sterimol/B3: 4.96801
  Sterimol/B4: 5.40237  Sterimol/L: 14.6741 
 
 Surface and Volume Properties
  Accessible surface: 502.119  Positive charged surface: 353.159  Negative charged surface: 148.96  Volume: 246
  Hydrophobic surface: 229.584  Hydrophilic surface: 272.535
 
 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.