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CHEMDIV-ZINC06750183

MMsINC code: MMs01012961

Type: Neutral
Formula: C23H22N4O2S
SMILES:   S1CC(=O)N(c2cc(NC(=O)NCc3cccnc3)ccc12)Cc1ccc(cc1)C
InChI:   InChI=1/C23H22N4O2S/c1-16-4-6-17(7-5-16)14-27-20-11-19(8-9-21(20)30-15-22(27)28)26-23(29)25-13-18-3-2-10-24-12-18/h2-12H,13-15H2,1H3,(H2,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -5.44611  SlogP: 4.88342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740917  Sterimol/B1: 2.36529  Sterimol/B2: 3.28279  Sterimol/B3: 5.23439
  Sterimol/B4: 9.92853  Sterimol/L: 18.6676 
 
 Surface and Volume Properties
  Accessible surface: 697.195  Positive charged surface: 441.216  Negative charged surface: 255.979  Volume: 392.875
  Hydrophobic surface: 534.079  Hydrophilic surface: 163.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.