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IBS-ZINC02358965

 MMsINC code: MMs01842667
Type: Neutral
Formula: C25H18N6O2S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(\N=C\c2c4c([nH]c2)cccc4)c1N)cccc3)c1
ccccc1
InChI:   InChI=1/C25H18N6O2S/c26-24-23(34(32,33)17-8-2-1-3-9-17)22-25(30-21-13-7-6-12-20(21)29-22)31(24)28-15-16-14-27-19-11-5-4-10-18(16)19/h1-15,27H,26H2/b28-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.525 g/mol  logS: -6.84014  SlogP: 4.363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130635  Sterimol/B1: 3.08655  Sterimol/B2: 3.13661  Sterimol/B3: 6.17206
  Sterimol/B4: 11.4662  Sterimol/L: 17.1518 
 
 Surface and Volume Properties
  Accessible surface: 725.392  Positive charged surface: 374.526  Negative charged surface: 345.186  Volume: 413.375
  Hydrophobic surface: 548.089  Hydrophilic surface: 177.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.