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CHEMDIV-ZINC00645566

 MMsINC code: MMs00856393
Type: Neutral
Formula: C23H20N6O2S
SMILES:   s1cccc1-c1nc2n(n1)C(C(C(=O)Nc1cccnc1)=C(N2)C)c1ccc(OC)cc1
InChI:   InChI=1/C23H20N6O2S/c1-14-19(22(30)26-16-5-3-11-24-13-16)20(15-7-9-17(31-2)10-8-15)29-23(25-14)27-21(28-29)18-6-4-12-32-18/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)=120.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.519 g/mol  logS: -5.87753  SlogP: 4.4333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127673  Sterimol/B1: 2.48283  Sterimol/B2: 2.52259  Sterimol/B3: 6.10186
  Sterimol/B4: 10.7924  Sterimol/L: 19.4454 
 
 Surface and Volume Properties
  Accessible surface: 706.673  Positive charged surface: 435.458  Negative charged surface: 271.214  Volume: 404.375
  Hydrophobic surface: 590.904  Hydrophilic surface: 115.769
 
 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.