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ENAMINE-ZINC06213624

 MMsINC code: MMs01659778
Type: Neutral
Formula: C20H20N4O2S
SMILES:   S(=O)(=O)(\N=C(\N(CCC#N)CCC#N)/c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H20N4O2S/c1-17-9-11-19(12-10-17)27(25,26)23-20(18-7-3-2-4-8-18)24(15-5-13-21)16-6-14-22/h2-4,7-12H,5-6,15-16H2,1H3/b23-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.55924  SlogP: 3.25989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107365  Sterimol/B1: 3.53843  Sterimol/B2: 4.05871  Sterimol/B3: 6.02477
  Sterimol/B4: 7.27597  Sterimol/L: 17.4749 
 
 Surface and Volume Properties
  Accessible surface: 644.564  Positive charged surface: 371.269  Negative charged surface: 273.296  Volume: 361.125
  Hydrophobic surface: 442.503  Hydrophilic surface: 202.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.