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PUBCHEM-ZINC06793724

 MMsINC code: MMs03861771
Type: Neutral
Formula: C14H21N3O6S
SMILES:   S(=O)(=O)(NC(C(=O)NN1CCOCC1)CO)c1ccc(OC)cc1
InChI:   InChI=1/C14H21N3O6S/c1-22-11-2-4-12(5-3-11)24(20,21)16-13(10-18)14(19)15-17-6-8-23-9-7-17/h2-5,13,16,18H,6-10H2,1H3,(H,15,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=85.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.403 g/mol  logS: -1.30762  SlogP: -1.3022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831189  Sterimol/B1: 2.09211  Sterimol/B2: 3.63202  Sterimol/B3: 4.36633
  Sterimol/B4: 7.98356  Sterimol/L: 16.8133 
 
 Surface and Volume Properties
  Accessible surface: 589.757  Positive charged surface: 420.358  Negative charged surface: 169.398  Volume: 312.25
  Hydrophobic surface: 409.724  Hydrophilic surface: 180.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.