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NIH-ZINC06577245

 MMsINC code: MMs02541532
Type: Neutral
Formula: C23H20N6O2S
SMILES:   s1cccc1C1n2nc(nc2NC(C)=C1C(=O)Nc1cccnc1)-c1cc(OC)ccc1
InChI:   InChI=1/C23H20N6O2S/c1-14-19(22(30)26-16-7-4-10-24-13-16)20(18-9-5-11-32-18)29-23(25-14)27-21(28-29)15-6-3-8-17(12-15)31-2/h3-13,20H,1-2H3,(H,26,30)(H,25,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.519 g/mol  logS: -6.06165  SlogP: 4.4333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520582  Sterimol/B1: 2.43962  Sterimol/B2: 4.33296  Sterimol/B3: 4.65988
  Sterimol/B4: 9.07261  Sterimol/L: 21.4257 
 
 Surface and Volume Properties
  Accessible surface: 709.11  Positive charged surface: 445.274  Negative charged surface: 263.836  Volume: 405.25
  Hydrophobic surface: 595.119  Hydrophilic surface: 113.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.