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IFLAB-ZINC05143774

 MMsINC code: MMs02070333
Type: Neutral
Formula: C18H12N6O2S
SMILES:   s1cccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H12N6O2S/c19-15(25)13-14-17(24(18(26)22-14)12-6-3-7-27-12)23-16(21-13)10-8-20-11-5-2-1-4-9(10)11/h1-8,20H,(H2,19,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=79.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.4 g/mol  logS: -5.88415  SlogP: 3.4689  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.91985e-07  Sterimol/B1: 2.17905  Sterimol/B2: 2.19095  Sterimol/B3: 5.78686
  Sterimol/B4: 6.08491  Sterimol/L: 16.6235 
 
 Surface and Volume Properties
  Accessible surface: 569.571  Positive charged surface: 293.983  Negative charged surface: 269.745  Volume: 321
  Hydrophobic surface: 329.732  Hydrophilic surface: 239.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.