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IFLAB-ZINC02709435

 MMsINC code: MMs01997935
Type: Neutral
Formula: C22H22N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc3CCCCc3cc2)cc1
InChI:   InChI=1/C22H22N4O3S/c1-15-12-13-23-22(24-15)26-30(28,29)20-10-8-19(9-11-20)25-21(27)18-7-6-16-4-2-3-5-17(16)14-18/h6-14H,2-5H2,1H3,(H,25,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -6.71094  SlogP: 3.71686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417675  Sterimol/B1: 2.47336  Sterimol/B2: 2.49889  Sterimol/B3: 5.73601
  Sterimol/B4: 8.33838  Sterimol/L: 20.2739 
 
 Surface and Volume Properties
  Accessible surface: 689.998  Positive charged surface: 423.929  Negative charged surface: 266.069  Volume: 383.125
  Hydrophobic surface: 545.656  Hydrophilic surface: 144.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.