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IBS-ZINC02385480

 MMsINC code: MMs01848448
Type: Neutral
Formula: C20H16N4O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1nc2c(nc1Nc1ccc(cc1)C(=O)C)cccc2
InChI:   InChI=1/C20H16N4O3S2/c1-13(25)14-8-10-15(11-9-14)21-19-20(23-17-6-3-2-5-16(17)22-19)24-29(26,27)18-7-4-12-28-18/h2-12H,1H3,(H,21,22)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.505 g/mol  logS: -4.86604  SlogP: 4.4383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106468  Sterimol/B1: 3.14372  Sterimol/B2: 5.51078  Sterimol/B3: 5.6269
  Sterimol/B4: 6.52395  Sterimol/L: 16.7461 
 
 Surface and Volume Properties
  Accessible surface: 638.522  Positive charged surface: 316.277  Negative charged surface: 322.245  Volume: 362.75
  Hydrophobic surface: 479.475  Hydrophilic surface: 159.047
 
 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.