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IFLAB-ZINC02457110

 MMsINC code: MMs01990240
Type: Neutral
Formula: C12H22N2O7S
SMILES:   S(O)(=O)(=O)CC(O)CN1CCN(CC1)C(=O)CCCC(O)=O
InChI:   InChI=1/C12H22N2O7S/c15-10(9-22(19,20)21)8-13-4-6-14(7-5-13)11(16)2-1-3-12(17)18/h10,15H,1-9H2,(H,17,18)(H,19,20,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=39.9362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.381 g/mol  logS: 0.51669  SlogP: -1.9315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371725  Sterimol/B1: 2.499  Sterimol/B2: 2.66469  Sterimol/B3: 3.88643
  Sterimol/B4: 6.89466  Sterimol/L: 19.2301 
 
 Surface and Volume Properties
  Accessible surface: 575.044  Positive charged surface: 388.954  Negative charged surface: 186.09  Volume: 288.875
  Hydrophobic surface: 288.969  Hydrophilic surface: 286.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs01990241
IFLAB-ZINC02457110