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ENAMINE-ZINC03255140

 MMsINC code: MMs01333047
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(OCCCCC)ccc2)cc1
InChI:   InChI=1/C22H24N4O4S/c1-2-3-4-15-30-19-8-5-7-17(16-19)21(27)25-18-9-11-20(12-10-18)31(28,29)26-22-23-13-6-14-24-22/h5-14,16H,2-4,15H2,1H3,(H,25,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -6.13111  SlogP: 4.0987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014892  Sterimol/B1: 3.3354  Sterimol/B2: 3.9929  Sterimol/B3: 5.09475
  Sterimol/B4: 5.35321  Sterimol/L: 24.7667 
 
 Surface and Volume Properties
  Accessible surface: 744.715  Positive charged surface: 476.176  Negative charged surface: 268.539  Volume: 403.5
  Hydrophobic surface: 563.878  Hydrophilic surface: 180.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.