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PUBCHEM-ZINC05289961

 MMsINC code: MMs03233847
Type: Neutral
Formula: C12H21NO5S
SMILES:   S=C(OC1CCCCC1)NC1OCC(O)C(O)C1O
InChI:   InChI=1/C12H21NO5S/c14-8-6-17-11(10(16)9(8)15)13-12(19)18-7-4-2-1-3-5-7/h7-11,14-16H,1-6H2,(H,13,19)/t8-,9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=82.9753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.368 g/mol  logS: -2.11062  SlogP: -0.3508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053292  Sterimol/B1: 3.07502  Sterimol/B2: 3.73356  Sterimol/B3: 3.93114
  Sterimol/B4: 4.14726  Sterimol/L: 15.6377 
 
 Surface and Volume Properties
  Accessible surface: 511.639  Positive charged surface: 372.875  Negative charged surface: 138.764  Volume: 261.125
  Hydrophobic surface: 308.849  Hydrophilic surface: 202.79
 
 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.