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IFLAB-ZINC02709410

 MMsINC code: MMs01997931
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(OCCCCC)cc2)cc1
InChI:   InChI=1/C23H26N4O4S/c1-3-4-5-16-31-20-10-6-18(7-11-20)22(28)26-19-8-12-21(13-9-19)32(29,30)27-23-24-15-14-17(2)25-23/h6-15H,3-5,16H2,1-2H3,(H,26,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -6.4445  SlogP: 4.40712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260557  Sterimol/B1: 3.28594  Sterimol/B2: 3.62686  Sterimol/B3: 4.57766
  Sterimol/B4: 8.15857  Sterimol/L: 23.2425 
 
 Surface and Volume Properties
  Accessible surface: 784.794  Positive charged surface: 489.771  Negative charged surface: 295.023  Volume: 422.375
  Hydrophobic surface: 607.326  Hydrophilic surface: 177.468
 
 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.