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IFLAB-ZINC04357660

 MMsINC code: MMs02046860
Type: Neutral
Formula: C17H24FN3O6S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCOC)c1cc(C)c(F)cc1
InChI:   InChI=1/C17H24FN3O6S/c1-12-10-13(4-5-14(12)18)28(24,25)21-7-3-8-27-15(21)11-20-17(23)16(22)19-6-9-26-2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,19,22)(H,20,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=104.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.458 g/mol  logS: -2.61565  SlogP: -0.24998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109396  Sterimol/B1: 2.28606  Sterimol/B2: 2.30255  Sterimol/B3: 6.00663
  Sterimol/B4: 10.1271  Sterimol/L: 16.4641 
 
 Surface and Volume Properties
  Accessible surface: 664.4  Positive charged surface: 472.499  Negative charged surface: 191.901  Volume: 359.5
  Hydrophobic surface: 544.126  Hydrophilic surface: 120.274
 
 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.