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ENAMINE-ZINC03437284

 MMsINC code: MMs01441486
Type: Neutral
Formula: C17H19N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)CC(=O)Nc1cc2OCOc2cc1
InChI:   InChI=1/C17H19N3O5S2/c21-16(18-13-3-4-14-15(10-13)25-12-24-14)11-19-5-7-20(8-6-19)27(22,23)17-2-1-9-26-17/h1-4,9-10H,5-8,11-12H2,(H,18,21)

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Potential Energy
Epot(MMFF94)=114.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.487 g/mol  logS: -3.26171  SlogP: 1.4218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828216  Sterimol/B1: 2.47034  Sterimol/B2: 2.67999  Sterimol/B3: 5.72294
  Sterimol/B4: 6.33405  Sterimol/L: 17.914 
 
 Surface and Volume Properties
  Accessible surface: 626.194  Positive charged surface: 387.938  Negative charged surface: 238.257  Volume: 345.375
  Hydrophobic surface: 473.255  Hydrophilic surface: 152.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01441487
ENAMINE-ZINC03437284