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ENAMINE-ZINC06586505

 MMsINC code: MMs01678539
Type: Neutral
Formula: C17H24N4O4S
SMILES:   S(=O)(=O)(N(C)C)c1c(n(nc1C)CC(=O)Nc1cc(ccc1OC)C)C
InChI:   InChI=1/C17H24N4O4S/c1-11-7-8-15(25-6)14(9-11)18-16(22)10-21-13(3)17(12(2)19-21)26(23,24)20(4)5/h7-9H,10H2,1-6H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.469 g/mol  logS: -2.776  SlogP: 1.97236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589315  Sterimol/B1: 2.01848  Sterimol/B2: 3.25695  Sterimol/B3: 4.96374
  Sterimol/B4: 8.62783  Sterimol/L: 17.3386 
 
 Surface and Volume Properties
  Accessible surface: 639.991  Positive charged surface: 454.316  Negative charged surface: 185.675  Volume: 353.125
  Hydrophobic surface: 538.08  Hydrophilic surface: 101.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.