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CHEMDIV-ZINC06920310

 MMsINC code: MMs01063386
Type: Neutral
Formula: C16H13N3O4S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCOc2c1cccc2)C1=NNC(=O)C=C1
InChI:   InChI=1/C16H13N3O4S2/c20-15-7-5-11(17-18-15)14-6-8-16(24-14)25(21,22)19-9-10-23-13-4-2-1-3-12(13)19/h1-8H,9-10H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.429 g/mol  logS: -4.77828  SlogP: 1.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655105  Sterimol/B1: 2.80707  Sterimol/B2: 3.68285  Sterimol/B3: 3.85973
  Sterimol/B4: 7.52363  Sterimol/L: 15.7101 
 
 Surface and Volume Properties
  Accessible surface: 562.475  Positive charged surface: 288.608  Negative charged surface: 273.867  Volume: 305.5
  Hydrophobic surface: 390.519  Hydrophilic surface: 171.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.