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IFLAB-ZINC02457106

 MMsINC code: MMs01990236
Type: Neutral
Formula: C11H20N2O7S
SMILES:   S(O)(=O)(=O)CC(O)CN1CCN(CC1)C(=O)CCC(O)=O
InChI:   InChI=1/C11H20N2O7S/c14-9(8-21(18,19)20)7-12-3-5-13(6-4-12)10(15)1-2-11(16)17/h9,14H,1-8H2,(H,16,17)(H,18,19,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=36.4228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.354 g/mol  logS: 0.71846  SlogP: -2.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434614  Sterimol/B1: 2.40367  Sterimol/B2: 2.68806  Sterimol/B3: 3.79225
  Sterimol/B4: 6.71445  Sterimol/L: 17.8092 
 
 Surface and Volume Properties
  Accessible surface: 546.985  Positive charged surface: 363.162  Negative charged surface: 183.822  Volume: 270.375
  Hydrophobic surface: 258.697  Hydrophilic surface: 288.288
 
 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


MMs01990237
IFLAB-ZINC02457106