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PUBCHEM-ZINC01583193

 MMsINC code: MMs02815279
Type: Neutral
Formula: C21H15N3O2S
SMILES:   S(=O)(=O)(Nc1c2c(c3nc4n(C=CC=C4)c3c1)cccc2)c1ccccc1
InChI:   InChI=1/C21H15N3O2S/c25-27(26,15-8-2-1-3-9-15)23-18-14-19-21(17-11-5-4-10-16(17)18)22-20-12-6-7-13-24(19)20/h1-14,23H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.436 g/mol  logS: -5.97092  SlogP: 4.4878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204898  Sterimol/B1: 2.23023  Sterimol/B2: 2.49956  Sterimol/B3: 6.7114
  Sterimol/B4: 9.37206  Sterimol/L: 14.3358 
 
 Surface and Volume Properties
  Accessible surface: 578.254  Positive charged surface: 277.364  Negative charged surface: 292.216  Volume: 334.375
  Hydrophobic surface: 484.516  Hydrophilic surface: 93.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.