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IFLAB-ZINC04338584

 MMsINC code: MMs02043481
Type: Neutral
Formula: C17H25N3O6S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCOC)c1ccc(cc1)C
InChI:   InChI=1/C17H25N3O6S/c1-13-4-6-14(7-5-13)27(23,24)20-9-3-10-26-15(20)12-19-17(22)16(21)18-8-11-25-2/h4-7,15H,3,8-12H2,1-2H3,(H,18,21)(H,19,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=102.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.468 g/mol  logS: -2.63412  SlogP: -0.38908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810098  Sterimol/B1: 2.516  Sterimol/B2: 3.77957  Sterimol/B3: 3.78962
  Sterimol/B4: 10.3283  Sterimol/L: 18.7815 
 
 Surface and Volume Properties
  Accessible surface: 664.605  Positive charged surface: 484.542  Negative charged surface: 180.063  Volume: 357.375
  Hydrophobic surface: 542.434  Hydrophilic surface: 122.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.