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PUBCHEM-ZINC00640472

 MMsINC code: MMs02718072
Type: Neutral
Formula: C20H15N5O3S
SMILES:   S(=O)(=O)(Nc1[nH]c2c(n1)cccc2)c1ccc(Nc2oc3c(n2)cccc3)cc1
InChI:   InChI=1/C20H15N5O3S/c26-29(27,25-19-22-15-5-1-2-6-16(15)23-19)14-11-9-13(10-12-14)21-20-24-17-7-3-4-8-18(17)28-20/h1-12H,(H,21,24)(H2,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.438 g/mol  logS: -6.92023  SlogP: 4.2485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882937  Sterimol/B1: 2.72803  Sterimol/B2: 2.76314  Sterimol/B3: 5.53618
  Sterimol/B4: 9.35487  Sterimol/L: 16.71 
 
 Surface and Volume Properties
  Accessible surface: 641.892  Positive charged surface: 348.838  Negative charged surface: 293.054  Volume: 348
  Hydrophobic surface: 447.431  Hydrophilic surface: 194.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.