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ENAMINE-ZINC04835248

 MMsINC code: MMs01555423
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   S(Cc1cc(S(=O)(=O)N2CCOCC2)ccc1)c1nncn1-c1ccccc1
InChI:   InChI=1/C19H20N4O3S2/c24-28(25,22-9-11-26-12-10-22)18-8-4-5-16(13-18)14-27-19-21-20-15-23(19)17-6-2-1-3-7-17/h1-8,13,15H,9-12,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -5.29733  SlogP: 2.8469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918387  Sterimol/B1: 2.34906  Sterimol/B2: 4.93007  Sterimol/B3: 5.43623
  Sterimol/B4: 6.93945  Sterimol/L: 18.2567 
 
 Surface and Volume Properties
  Accessible surface: 667.286  Positive charged surface: 401.967  Negative charged surface: 265.319  Volume: 368.125
  Hydrophobic surface: 525.767  Hydrophilic surface: 141.519
 
 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.