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ENAMINE-ZINC06604932

 MMsINC code: MMs01684605
Type: Neutral
Formula: C17H24N4O4S
SMILES:   S(=O)(=O)(N(C)C)c1c(n(nc1C)CC(=O)NCc1cc(OC)ccc1)C
InChI:   InChI=1/C17H24N4O4S/c1-12-17(26(23,24)20(3)4)13(2)21(19-12)11-16(22)18-10-14-7-6-8-15(9-14)25-5/h6-9H,10-11H2,1-5H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.469 g/mol  logS: -2.24612  SlogP: 1.60804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563533  Sterimol/B1: 2.18088  Sterimol/B2: 4.00615  Sterimol/B3: 4.01697
  Sterimol/B4: 7.37874  Sterimol/L: 19.0052 
 
 Surface and Volume Properties
  Accessible surface: 647.97  Positive charged surface: 452.314  Negative charged surface: 195.656  Volume: 351.375
  Hydrophobic surface: 524.103  Hydrophilic surface: 123.867
 
 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.