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PUBCHEM-ZINC04362435

 MMsINC code: MMs03116430
Type: Neutral
Formula: C20H17N3O3S2
SMILES:   s1c(ccc1S(=O)(=O)NCc1c(noc1C)-c1ccccc1)-c1ncccc1
InChI:   InChI=1/C20H17N3O3S2/c1-14-16(20(23-26-14)15-7-3-2-4-8-15)13-22-28(24,25)19-11-10-18(27-19)17-9-5-6-12-21-17/h2-12,22H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -5.41653  SlogP: 4.51842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122388  Sterimol/B1: 2.52035  Sterimol/B2: 2.8655  Sterimol/B3: 6.52342
  Sterimol/B4: 8.78842  Sterimol/L: 17.6332 
 
 Surface and Volume Properties
  Accessible surface: 646.551  Positive charged surface: 320.895  Negative charged surface: 325.656  Volume: 360.875
  Hydrophobic surface: 531.594  Hydrophilic surface: 114.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.