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IFLAB-ZINC01891123

 MMsINC code: MMs01987511
Type: Neutral
Formula: C17H14N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C17H14N4O4S2/c22-15(12-4-2-1-3-5-12)20-16(23)19-13-6-8-14(9-7-13)27(24,25)21-17-18-10-11-26-17/h1-11H,(H,18,21)(H2,19,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.455 g/mol  logS: -4.71661  SlogP: 2.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234821  Sterimol/B1: 3.20368  Sterimol/B2: 3.89642  Sterimol/B3: 4.19362
  Sterimol/B4: 5.97553  Sterimol/L: 19.3817 
 
 Surface and Volume Properties
  Accessible surface: 614.695  Positive charged surface: 321.158  Negative charged surface: 293.536  Volume: 330.25
  Hydrophobic surface: 412.493  Hydrophilic surface: 202.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.