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ENAMINE-ZINC03171798

 MMsINC code: MMs01294485
Type: Neutral
Formula: C21H20N4O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1nc2c(nc1Nc1c(cccc1C)CC)cccc2
InChI:   InChI=1/C21H20N4O2S2/c1-3-15-9-6-8-14(2)19(15)24-20-21(23-17-11-5-4-10-16(17)22-20)25-29(26,27)18-12-7-13-28-18/h4-13H,3H2,1-2H3,(H,22,24)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.549 g/mol  logS: -5.38993  SlogP: 5.10649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216327  Sterimol/B1: 2.3019  Sterimol/B2: 2.93528  Sterimol/B3: 6.87967
  Sterimol/B4: 8.81689  Sterimol/L: 15.1212 
 
 Surface and Volume Properties
  Accessible surface: 642.354  Positive charged surface: 332.23  Negative charged surface: 310.124  Volume: 383.125
  Hydrophobic surface: 526.592  Hydrophilic surface: 115.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.