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ENAMINE-ZINC06084470

 MMsINC code: MMs01654131
Type: Neutral
Formula: C19H18N4O3S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc2nc3c4c([nH]c3nc2cc1)c(ccc4)C
InChI:   InChI=1/C19H18N4O3S/c1-12-3-2-4-14-17(12)22-19-18(14)20-16-11-13(5-6-15(16)21-19)27(24,25)23-7-9-26-10-8-23/h2-6,11H,7-10H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -4.86459  SlogP: 2.59362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357341  Sterimol/B1: 2.52604  Sterimol/B2: 4.28024  Sterimol/B3: 4.88543
  Sterimol/B4: 5.7996  Sterimol/L: 17.9584 
 
 Surface and Volume Properties
  Accessible surface: 601.077  Positive charged surface: 381.26  Negative charged surface: 214.005  Volume: 335.375
  Hydrophobic surface: 469.632  Hydrophilic surface: 131.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.