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IFLAB-ZINC02457100

 MMsINC code: MMs01990230
Type: Neutral
Formula: C10H18N2O7S
SMILES:   S(O)(=O)(=O)CC(O)CN1CCN(CC1)C(=O)CC(O)=O
InChI:   InChI=1/C10H18N2O7S/c13-8(7-20(17,18)19)6-11-1-3-12(4-2-11)9(14)5-10(15)16/h8,13H,1-7H2,(H,15,16)(H,17,18,19)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=44.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.327 g/mol  logS: 0.60038  SlogP: -2.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464541  Sterimol/B1: 2.85943  Sterimol/B2: 2.89774  Sterimol/B3: 3.51122
  Sterimol/B4: 4.82699  Sterimol/L: 17.9569 
 
 Surface and Volume Properties
  Accessible surface: 515.823  Positive charged surface: 337.74  Negative charged surface: 178.083  Volume: 252.125
  Hydrophobic surface: 232.015  Hydrophilic surface: 283.808
 
 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


MMs01990231
IFLAB-ZINC02457100