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IFLAB-ZINC02709453

 MMsINC code: MMs01997940
Type: Neutral
Formula: C22H18N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C22H18N4O3S/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/h2-14H,1H3,(H,25,27)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=48.0378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.477 g/mol  logS: -6.71258  SlogP: 3.99132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04379  Sterimol/B1: 2.37675  Sterimol/B2: 2.48076  Sterimol/B3: 5.5959
  Sterimol/B4: 8.75528  Sterimol/L: 18.9617 
 
 Surface and Volume Properties
  Accessible surface: 673.569  Positive charged surface: 361.168  Negative charged surface: 302.139  Volume: 375.25
  Hydrophobic surface: 530.36  Hydrophilic surface: 143.209
 
 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.