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NIH-ZINC06577246

 MMsINC code: MMs02541533
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.234 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: 0.053969  Sterimol/B1: 2.13085  Sterimol/B2: 4.34786  Sterimol/B3: 4.66721
  Sterimol/B4: 9.10711  Sterimol/L: 21.4641 
 
 Surface and Volume Properties
  Accessible surface: 710.878  Positive charged surface: 446.632  Negative charged surface: 264.246  Volume: 405
  Hydrophobic surface: 599.21  Hydrophilic surface: 111.668
 
 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.