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ENAMINE-ZINC03326690

 MMsINC code: MMs01373723
Type: Neutral
Formula: C20H25N5O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2n(OCC(=O)NCc3ccccc3OC)nnc2cc1
InChI:   InChI=1/C20H25N5O5S/c1-4-24(5-2)31(27,28)16-10-11-17-18(12-16)25(23-22-17)30-14-20(26)21-13-15-8-6-7-9-19(15)29-3/h6-12H,4-5,13-14H2,1-3H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.516 g/mol  logS: -3.74228  SlogP: 1.4818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425258  Sterimol/B1: 2.44857  Sterimol/B2: 3.13045  Sterimol/B3: 4.91085
  Sterimol/B4: 7.54826  Sterimol/L: 21.9094 
 
 Surface and Volume Properties
  Accessible surface: 737.737  Positive charged surface: 453.201  Negative charged surface: 284.535  Volume: 405
  Hydrophobic surface: 522.566  Hydrophilic surface: 215.171
 
 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: no related molecules available.