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NCID-ZINC01603689

 MMsINC code: MMs02256329
Type: Neutral
Formula: C7H15NO5S
SMILES:   S(OCCCCC(N)C(O)=O)(=O)(=O)C
InChI:   InChI=1/C7H15NO5S/c1-14(11,12)13-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=30.8064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.265 g/mol  logS: -0.24878  SlogP: -0.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534511  Sterimol/B1: 2.59097  Sterimol/B2: 2.79282  Sterimol/B3: 3.72409
  Sterimol/B4: 4.42976  Sterimol/L: 14.2258 
 
 Surface and Volume Properties
  Accessible surface: 436.677  Positive charged surface: 268.594  Negative charged surface: 168.083  Volume: 191.5
  Hydrophobic surface: 206.394  Hydrophilic surface: 230.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.