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IBS-ZINC00716911

 MMsINC code: MMs01757512
Type: Neutral
Formula: C23H20N4O3S
SMILES:   S(=O)(=O)(n1cc(c2c1cccc2)\C=N\NC(=O)c1ccccc1N)c1ccc(cc1)C
InChI:   InChI=1/C23H20N4O3S/c1-16-10-12-18(13-11-16)31(29,30)27-15-17(19-6-3-5-9-22(19)27)14-25-26-23(28)20-7-2-4-8-21(20)24/h2-15H,24H2,1H3,(H,26,28)/b25-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.504 g/mol  logS: -5.96381  SlogP: 3.53282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626758  Sterimol/B1: 2.25261  Sterimol/B2: 3.92653  Sterimol/B3: 6.26852
  Sterimol/B4: 7.47643  Sterimol/L: 20.8489 
 
 Surface and Volume Properties
  Accessible surface: 701.654  Positive charged surface: 365.473  Negative charged surface: 330.946  Volume: 392.375
  Hydrophobic surface: 515.349  Hydrophilic surface: 186.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.