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ASINEX-ZINC00807966

 MMsINC code: MMs00173725
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S(=O)(=O)(CC(=O)N)c1nc2c(n1CC(=O)Nc1c(cccc1C)C)cccc2
InChI:   InChI=1/C19H20N4O4S/c1-12-6-5-7-13(2)18(12)22-17(25)10-23-15-9-4-3-8-14(15)21-19(23)28(26,27)11-16(20)24/h3-9H,10-11H2,1-2H3,(H2,20,24)(H,22,25)

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Potential Energy
Epot(MMFF94)=94.4793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -5.03695  SlogP: 1.81724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154603  Sterimol/B1: 3.01317  Sterimol/B2: 4.74659  Sterimol/B3: 5.63738
  Sterimol/B4: 7.32678  Sterimol/L: 14.3575 
 
 Surface and Volume Properties
  Accessible surface: 597.437  Positive charged surface: 333.664  Negative charged surface: 263.773  Volume: 352.25
  Hydrophobic surface: 407.011  Hydrophilic surface: 190.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.