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PUBCHEM-ZINC00881737

 MMsINC code: MMs02741046
Type: Neutral
Formula: C23H24N4O5S
SMILES:   s1cccc1C(=O)Nc1cc(OC)c(NC(=O)CCC(=O)NCc2cccnc2)cc1OC
InChI:   InChI=1/C23H24N4O5S/c1-31-18-12-17(27-23(30)20-6-4-10-33-20)19(32-2)11-16(18)26-22(29)8-7-21(28)25-14-15-5-3-9-24-13-15/h3-6,9-13H,7-8,14H2,1-2H3,(H,25,28)(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.534 g/mol  logS: -3.91056  SlogP: 3.7141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311621  Sterimol/B1: 2.53465  Sterimol/B2: 3.80327  Sterimol/B3: 4.32525
  Sterimol/B4: 9.46054  Sterimol/L: 24.277 
 
 Surface and Volume Properties
  Accessible surface: 793.292  Positive charged surface: 547.361  Negative charged surface: 245.931  Volume: 426.25
  Hydrophobic surface: 642.143  Hydrophilic surface: 151.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.