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PUBCHEM-ZINC02561817

 MMsINC code: MMs02901311
Type: Neutral
Formula: C22H24N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(-n2c3CC(CC(=O)c3cc2C)(C)C)cc1
InChI:   InChI=1/C22H24N4O3S/c1-14-9-10-23-21(24-14)25-30(28,29)17-7-5-16(6-8-17)26-15(2)11-18-19(26)12-22(3,4)13-20(18)27/h5-11H,12-13H2,1-4H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -5.09502  SlogP: 3.84001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107451  Sterimol/B1: 2.80973  Sterimol/B2: 3.0536  Sterimol/B3: 5.27169
  Sterimol/B4: 8.80461  Sterimol/L: 15.7169 
 
 Surface and Volume Properties
  Accessible surface: 678.707  Positive charged surface: 412.47  Negative charged surface: 266.236  Volume: 394.25
  Hydrophobic surface: 491.869  Hydrophilic surface: 186.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.