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ASINEX-ZINC06674219

 MMsINC code: MMs00441952
Type: Neutral
Formula: C19H16N6O3S
SMILES:   S(CC(=O)NC=1C(=O)NC(=O)NC=1C)c1ncc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H16N6O3S/c1-10-16(18(27)25-19(28)21-10)24-14(26)9-29-15-7-6-11(8-20-15)17-22-12-4-2-3-5-13(12)23-17/h2-8H,9H2,1H3,(H,22,23)(H,24,26)(H2,21,25,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.442 g/mol  logS: -5.93155  SlogP: 1.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164322  Sterimol/B1: 2.37933  Sterimol/B2: 2.3923  Sterimol/B3: 4.68156
  Sterimol/B4: 7.10854  Sterimol/L: 22.8557 
 
 Surface and Volume Properties
  Accessible surface: 665.468  Positive charged surface: 382.453  Negative charged surface: 283.015  Volume: 353.875
  Hydrophobic surface: 404.143  Hydrophilic surface: 261.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.