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IFLAB-ZINC01771867

 MMsINC code: MMs01985529
Type: Neutral
Formula: C18H13N5O3S2
SMILES:   s1c2c(nc1C(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)cccc2
InChI:   InChI=1/C18H13N5O3S2/c24-16(17-22-14-4-1-2-5-15(14)27-17)21-12-6-8-13(9-7-12)28(25,26)23-18-19-10-3-11-20-18/h1-11H,(H,21,24)(H,19,20,23)

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Potential Energy
Epot(MMFF94)=43.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.466 g/mol  logS: -5.03824  SlogP: 3.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237932  Sterimol/B1: 3.02941  Sterimol/B2: 4.03554  Sterimol/B3: 5.15416
  Sterimol/B4: 5.29791  Sterimol/L: 19.6551 
 
 Surface and Volume Properties
  Accessible surface: 634.028  Positive charged surface: 338.642  Negative charged surface: 295.387  Volume: 341.375
  Hydrophobic surface: 444.317  Hydrophilic surface: 189.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.