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IBS-ZINC04870501

 MMsINC code: MMs01903228
Type: Neutral
Formula: C19H15N5OS2
SMILES:   s1c2c(nc1SCC(=O)N\N=C\c1cn[nH]c1-c1ccccc1)cccc2
InChI:   InChI=1/C19H15N5OS2/c25-17(12-26-19-22-15-8-4-5-9-16(15)27-19)23-20-10-14-11-21-24-18(14)13-6-2-1-3-7-13/h1-11H,12H2,(H,21,24)(H,23,25)/b20-10+

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Potential Energy
Epot(MMFF94)=109.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.495 g/mol  logS: -6.70406  SlogP: 3.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116586  Sterimol/B1: 2.45394  Sterimol/B2: 2.95119  Sterimol/B3: 3.0454
  Sterimol/B4: 8.5913  Sterimol/L: 19.7486 
 
 Surface and Volume Properties
  Accessible surface: 643.63  Positive charged surface: 365.808  Negative charged surface: 277.822  Volume: 351.75
  Hydrophobic surface: 454.381  Hydrophilic surface: 189.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.