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ENAMINE-ZINC06862111

 MMsINC code: MMs01707354
Type: Neutral
Formula: C20H20N4O2S
SMILES:   S(=O)(=O)(c1ccc(cc1)C(C)C)c1ccc(NNC(=C(C#N)C#N)C)cc1
InChI:   InChI=1/C20H20N4O2S/c1-14(2)16-4-8-19(9-5-16)27(25,26)20-10-6-18(7-11-20)24-23-15(3)17(12-21)13-22/h4-11,14,23-24H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -5.50903  SlogP: 3.88047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897248  Sterimol/B1: 3.79194  Sterimol/B2: 3.90187  Sterimol/B3: 5.39002
  Sterimol/B4: 6.50565  Sterimol/L: 19.8557 
 
 Surface and Volume Properties
  Accessible surface: 663.212  Positive charged surface: 331.185  Negative charged surface: 332.026  Volume: 359.75
  Hydrophobic surface: 405.579  Hydrophilic surface: 257.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.