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IBS-ZINC02344449

 MMsINC code: MMs01838309
Type: Neutral
Formula: C20H22N4O4S
SMILES:   S(=O)(=O)(N(CC(OC)=O)c1nc(c2cc(ccc2n1)C)-c1ccccc1)N(C)C
InChI:   InChI=1/C20H22N4O4S/c1-14-10-11-17-16(12-14)19(15-8-6-5-7-9-15)22-20(21-17)24(13-18(25)28-4)29(26,27)23(2)3/h5-12H,13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -5.69986  SlogP: 2.39102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149544  Sterimol/B1: 3.08744  Sterimol/B2: 3.63052  Sterimol/B3: 5.14635
  Sterimol/B4: 9.5993  Sterimol/L: 14.323 
 
 Surface and Volume Properties
  Accessible surface: 667.071  Positive charged surface: 444.765  Negative charged surface: 215.923  Volume: 377.25
  Hydrophobic surface: 568.783  Hydrophilic surface: 98.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.