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PUBCHEM-ZINC04257437

 MMsINC code: MMs03107727
Type: Neutral
Formula: C20H18N4O2S2
SMILES:   s1cccc1CNc1nc(nc2c1cccc2)-c1cc(NS(=O)(=O)C)ccc1
InChI:   InChI=1/C20H18N4O2S2/c1-28(25,26)24-15-7-4-6-14(12-15)19-22-18-10-3-2-9-17(18)20(23-19)21-13-16-8-5-11-27-16/h2-12,24H,13H2,1H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=62.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -6.34035  SlogP: 4.6083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448814  Sterimol/B1: 2.1426  Sterimol/B2: 4.6675  Sterimol/B3: 5.4416
  Sterimol/B4: 7.8303  Sterimol/L: 19.0378 
 
 Surface and Volume Properties
  Accessible surface: 669.226  Positive charged surface: 333.012  Negative charged surface: 325.826  Volume: 364.625
  Hydrophobic surface: 534.581  Hydrophilic surface: 134.645
 
 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.