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NIH-ZINC04373547

 MMsINC code: MMs02534708
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)=61.8372 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: 0.0937379  Sterimol/B1: 2.87432  Sterimol/B2: 3.35172  Sterimol/B3: 3.59479
  Sterimol/B4: 3.89651  Sterimol/L: 13.2454 
 
 Surface and Volume Properties
  Accessible surface: 409.562  Positive charged surface: 293.104  Negative charged surface: 116.458  Volume: 203.75
  Hydrophobic surface: 201.723  Hydrophilic surface: 207.839
 
 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.