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IBS-ZINC02415511

 MMsINC code: MMs01856646
Type: Neutral
Formula: C21H15N5O2S2
SMILES:   s1cccc1S(=O)(=O)c1c2nc3c(nc2n(\N=C\c2ccccc2)c1N)cccc3
InChI:   InChI=1/C21H15N5O2S2/c22-20-19(30(27,28)17-11-6-12-29-17)18-21(25-16-10-5-4-9-15(16)24-18)26(20)23-13-14-7-2-1-3-8-14/h1-13H,22H2/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.516 g/mol  logS: -6.51525  SlogP: 3.9432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898632  Sterimol/B1: 3.40524  Sterimol/B2: 4.83227  Sterimol/B3: 5.86218
  Sterimol/B4: 8.17418  Sterimol/L: 16.973 
 
 Surface and Volume Properties
  Accessible surface: 680.884  Positive charged surface: 332.078  Negative charged surface: 348.806  Volume: 376
  Hydrophobic surface: 541.82  Hydrophilic surface: 139.064
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.