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ENAMINE-ZINC05119718

 MMsINC code: MMs01589125
Type: Neutral
Formula: C18H16N4O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)N\N=C(\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/h2-12,22H,1H3,(H,21,23)/b20-13+

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Potential Energy
Epot(MMFF94)=107.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -4.36594  SlogP: 3.0979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853652  Sterimol/B1: 2.46972  Sterimol/B2: 4.03385  Sterimol/B3: 5.11917
  Sterimol/B4: 6.22836  Sterimol/L: 19.2139 
 
 Surface and Volume Properties
  Accessible surface: 637.454  Positive charged surface: 323.723  Negative charged surface: 313.731  Volume: 348.75
  Hydrophobic surface: 485.034  Hydrophilic surface: 152.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.