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NCID-ZINC05614345

 MMsINC code: MMs02480458
Type: Neutral
Formula: C26H23N5O2S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N=C2c3c(N(c4c2cccc4)C)cccc3)
cc1
InChI:   InChI=1/C26H23N5O2S/c1-17-16-18(2)28-26(27-17)30-34(32,33)20-14-12-19(13-15-20)29-25-21-8-4-6-10-23(21)31(3)24-11-7-5-9-22(24)25/h4-16H,1-3H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.569 g/mol  logS: -7.27531  SlogP: 5.14464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574953  Sterimol/B1: 2.1222  Sterimol/B2: 4.68425  Sterimol/B3: 5.90948
  Sterimol/B4: 7.54776  Sterimol/L: 18.9863 
 
 Surface and Volume Properties
  Accessible surface: 709.024  Positive charged surface: 428.53  Negative charged surface: 280.494  Volume: 432.125
  Hydrophobic surface: 592.328  Hydrophilic surface: 116.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.