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NIH-ZINC06577203

 MMsINC code: MMs02541482
Type: Neutral
Formula: C23H26N4O5S
SMILES:   S(=O)(=O)(Cc1nc(oc1C)-c1cc(OC)ccc1)CC(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C23H26N4O5S/c1-17-20(25-23(32-17)18-6-5-7-19(14-18)31-2)15-33(29,30)16-22(28)27-12-10-26(11-13-27)21-8-3-4-9-24-21/h3-9,14H,10-13,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.55 g/mol  logS: -4.47678  SlogP: 2.58362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301764  Sterimol/B1: 2.13866  Sterimol/B2: 3.66603  Sterimol/B3: 3.67476
  Sterimol/B4: 7.63977  Sterimol/L: 25.371 
 
 Surface and Volume Properties
  Accessible surface: 773.72  Positive charged surface: 533.293  Negative charged surface: 240.427  Volume: 426.625
  Hydrophobic surface: 643.605  Hydrophilic surface: 130.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.