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NCID-ZINC05495767

 MMsINC code: MMs02467227
Type: Neutral
Formula: C24H20N6O4S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(N=Nc2c(n(nc2C)C(=O)c2cccnc2)-c2ccccc
2)cc1
InChI:   InChI=1/C24H20N6O4S/c1-16-22(27-26-20-10-12-21(13-11-20)35(33,34)29-17(2)31)23(18-7-4-3-5-8-18)30(28-16)24(32)19-9-6-14-25-15-19/h3-15H,1-2H3,(H,29,31)/b27-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.528 g/mol  logS: -5.64591  SlogP: 4.18222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521203  Sterimol/B1: 2.17026  Sterimol/B2: 3.38501  Sterimol/B3: 4.97258
  Sterimol/B4: 10.3346  Sterimol/L: 20.2733 
 
 Surface and Volume Properties
  Accessible surface: 753.721  Positive charged surface: 425.441  Negative charged surface: 328.28  Volume: 429.5
  Hydrophobic surface: 598.839  Hydrophilic surface: 154.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.