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ENAMINE-ZINC03170784

 MMsINC code: MMs01294141
Type: Neutral
Formula: C20H18N4O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1nc2c(nc1Nc1ccc(cc1C)C)cccc2
InChI:   InChI=1/C20H18N4O2S2/c1-13-9-10-15(14(2)12-13)21-19-20(23-17-7-4-3-6-16(17)22-19)24-28(25,26)18-8-5-11-27-18/h3-12H,1-2H3,(H,21,22)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -5.18816  SlogP: 4.85254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110429  Sterimol/B1: 3.29916  Sterimol/B2: 5.3991  Sterimol/B3: 5.87625
  Sterimol/B4: 6.55931  Sterimol/L: 16.0589 
 
 Surface and Volume Properties
  Accessible surface: 642.671  Positive charged surface: 329.447  Negative charged surface: 313.224  Volume: 363.5
  Hydrophobic surface: 530.981  Hydrophilic surface: 111.69
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.