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ENAMINE-ZINC05867570

 MMsINC code: MMs01643859
Type: Neutral
Formula: C19H19N3O3S
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=O)c2cc(nc3c2cccc3)C)ccc1
InChI:   InChI=1/C19H19N3O3S/c1-13-11-17(16-9-4-5-10-18(16)20-13)19(23)21-14-7-6-8-15(12-14)26(24,25)22(2)3/h4-12H,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -4.17036  SlogP: 3.04582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249888  Sterimol/B1: 1.969  Sterimol/B2: 2.86275  Sterimol/B3: 4.30845
  Sterimol/B4: 8.84182  Sterimol/L: 17.6172 
 
 Surface and Volume Properties
  Accessible surface: 613.607  Positive charged surface: 377.963  Negative charged surface: 230.607  Volume: 339
  Hydrophobic surface: 511.898  Hydrophilic surface: 101.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.