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PUBCHEM-ZINC06017624

MMsINC code: MMs03493490

Type: Neutral
Formula: C24H24N4O2S
SMILES:   S(=O)(=O)(Nc1cc2nc3n(CCN(C3)C(C)c3ccccc3)c2cc1)c1ccccc1
InChI:   InChI=1/C24H24N4O2S/c1-18(19-8-4-2-5-9-19)27-14-15-28-23-13-12-20(16-22(23)25-24(28)17-27)26-31(29,30)21-10-6-3-7-11-21/h2-13,16,18,26H,14-15,17H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.7806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.548 g/mol  logS: -5.30765  SlogP: 5.0422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874229  Sterimol/B1: 2.86943  Sterimol/B2: 3.75048  Sterimol/B3: 5.73396
  Sterimol/B4: 7.00981  Sterimol/L: 17.5326 
 
 Surface and Volume Properties
  Accessible surface: 690.303  Positive charged surface: 409.548  Negative charged surface: 280.755  Volume: 404.5
  Hydrophobic surface: 561.749  Hydrophilic surface: 128.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03493491
PUBCHEM-ZINC06017624