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ENAMINE-ZINC03525231

 MMsINC code: MMs01491271
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)N\N=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H20N4O3S/c25-20(23-22-14-16-13-21-19-9-2-1-8-18(16)19)15-6-5-7-17(12-15)28(26,27)24-10-3-4-11-24/h1-2,5-9,12-14,21H,3-4,10-11H2,(H,23,25)/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -4.29399  SlogP: 2.7163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422193  Sterimol/B1: 2.48305  Sterimol/B2: 3.68562  Sterimol/B3: 4.548
  Sterimol/B4: 8.17992  Sterimol/L: 18.9003 
 
 Surface and Volume Properties
  Accessible surface: 660.572  Positive charged surface: 381.179  Negative charged surface: 273.549  Volume: 360.125
  Hydrophobic surface: 481.323  Hydrophilic surface: 179.249
 
 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.