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AURORAFEINCHEMIE-ZINC06664149

 MMsINC code: MMs00477290
Type: Neutral
Formula: C19H19N3O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)C(N1C(=O)C2C(CC=CC2)C1=O)C)C
InChI:   InChI=1/C19H19N3O3S/c1-10-7-8-14-15(9-10)26-19(20-14)21-16(23)11(2)22-17(24)12-5-3-4-6-13(12)18(22)25/h3-4,7-9,11-13H,5-6H2,1-2H3,(H,20,21,23)/t11-,12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -4.20914  SlogP: 2.88292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472899  Sterimol/B1: 3.20215  Sterimol/B2: 3.71889  Sterimol/B3: 3.9823
  Sterimol/B4: 6.45252  Sterimol/L: 18.1441 
 
 Surface and Volume Properties
  Accessible surface: 615.859  Positive charged surface: 356.601  Negative charged surface: 259.259  Volume: 336
  Hydrophobic surface: 448.635  Hydrophilic surface: 167.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.