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ENAMINE-ZINC02392009

 MMsINC code: MMs01250657
Type: Neutral
Formula: C18H14N4O4S2
SMILES:   S(=O)(=O)(NC)c1cc2c(-c3c(cc(S(=O)(=O)NC)cc3)C2=C(C#N)C#N)cc1
InChI:   InChI=1/C18H14N4O4S2/c1-21-27(23,24)12-3-5-14-15-6-4-13(28(25,26)22-2)8-17(15)18(16(14)7-12)11(9-19)10-20/h3-8,21-22H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.466 g/mol  logS: -4.86292  SlogP: 1.14956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581467  Sterimol/B1: 2.36851  Sterimol/B2: 4.74992  Sterimol/B3: 4.91274
  Sterimol/B4: 5.62141  Sterimol/L: 15.7449 
 
 Surface and Volume Properties
  Accessible surface: 604.902  Positive charged surface: 319.965  Negative charged surface: 272.441  Volume: 345.375
  Hydrophobic surface: 314.5  Hydrophilic surface: 290.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.