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NIH-ZINC04373542

 MMsINC code: MMs02534706
Type: Neutral
Formula: C8H17NO4S
SMILES:   S1CCNC1C(O)C(O)C(O)C(O)C
InChI:   InChI=1/C8H17NO4S/c1-4(10)5(11)6(12)7(13)8-9-2-3-14-8/h4-13H,2-3H2,1H3/t4-,5+,6+,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=64.1558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.293 g/mol  logS: 0.10402  SlogP: -1.8876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993927  Sterimol/B1: 2.73061  Sterimol/B2: 3.11916  Sterimol/B3: 3.7964
  Sterimol/B4: 3.94948  Sterimol/L: 13.2395 
 
 Surface and Volume Properties
  Accessible surface: 410.245  Positive charged surface: 300.274  Negative charged surface: 109.971  Volume: 202.625
  Hydrophobic surface: 208.801  Hydrophilic surface: 201.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.