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IFLAB-ZINC04162974

 MMsINC code: MMs02023258
Type: Neutral
Formula: C18H14N4OS2
SMILES:   s1c2cc(ccc2nc1NC(=O)CSc1ncnc2c1cccc2)C
InChI:   InChI=1/C18H14N4OS2/c1-11-6-7-14-15(8-11)25-18(21-14)22-16(23)9-24-17-12-4-2-3-5-13(12)19-10-20-17/h2-8,10H,9H2,1H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -7.22428  SlogP: 4.27872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00257803  Sterimol/B1: 2.37614  Sterimol/B2: 2.51219  Sterimol/B3: 4.4468
  Sterimol/B4: 5.44613  Sterimol/L: 20.449 
 
 Surface and Volume Properties
  Accessible surface: 619.137  Positive charged surface: 348.578  Negative charged surface: 265.024  Volume: 327
  Hydrophobic surface: 450.739  Hydrophilic surface: 168.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.