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PUBCHEM-ZINC03224513

 MMsINC code: MMs03008594
Type: Neutral
Formula: C23H24N6O4S2
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc2N(CN3CCN(CC3)c3ncccn3)C(=S)Oc2cc1
InChI:   InChI=1/C23H24N6O4S2/c1-32-20-6-3-2-5-18(20)26-35(30,31)17-7-8-21-19(15-17)29(23(34)33-21)16-27-11-13-28(14-12-27)22-24-9-4-10-25-22/h2-10,15,26H,11-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.615 g/mol  logS: -6.21907  SlogP: 2.5494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17483  Sterimol/B1: 2.20028  Sterimol/B2: 2.33885  Sterimol/B3: 6.48228
  Sterimol/B4: 11.5528  Sterimol/L: 16.6103 
 
 Surface and Volume Properties
  Accessible surface: 693.083  Positive charged surface: 455.616  Negative charged surface: 237.467  Volume: 446.875
  Hydrophobic surface: 495.82  Hydrophilic surface: 197.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.