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PUBCHEM-ZINC03360148

 MMsINC code: MMs03012368
Type: Neutral
Formula: C18H16N4O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)NNC(=C)c1ncccc1
InChI:   InChI=1/C18H16N4O3S2/c1-13(16-5-2-3-11-19-16)20-21-18(23)14-7-9-15(10-8-14)22-27(24,25)17-6-4-12-26-17/h2-12,20,22H,1H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -4.07961  SlogP: 2.8492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.080069  Sterimol/B1: 2.67676  Sterimol/B2: 4.01661  Sterimol/B3: 5.10253
  Sterimol/B4: 6.09912  Sterimol/L: 19.2493 
 
 Surface and Volume Properties
  Accessible surface: 645.629  Positive charged surface: 312.158  Negative charged surface: 333.47  Volume: 347
  Hydrophobic surface: 452.445  Hydrophilic surface: 193.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.