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PUBCHEM-ZINC05282931

 MMsINC code: MMs03231414
Type: Neutral
Formula: C7H15NO4S
SMILES:   S1CCNC1C(O)C(O)C(O)CO
InChI:   InChI=1/C7H15NO4S/c9-3-4(10)5(11)6(12)7-8-1-2-13-7/h4-12H,1-3H2/t4-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=70.2643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.43123  SlogP: -2.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797153  Sterimol/B1: 2.77336  Sterimol/B2: 3.04831  Sterimol/B3: 3.56762
  Sterimol/B4: 3.92614  Sterimol/L: 12.8996 
 
 Surface and Volume Properties
  Accessible surface: 390.155  Positive charged surface: 296.818  Negative charged surface: 93.3373  Volume: 184.25
  Hydrophobic surface: 194.745  Hydrophilic surface: 195.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.