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ENAMINE-ZINC05695064

 MMsINC code: MMs01634570
Type: Neutral
Formula: C19H18N3O3S+
SMILES:   S\C(=N/CC=C)\C([n+]1ccccc1)C(=O)c1cc2NC(=O)COc2cc1
InChI:   InChI=1/C19H17N3O3S/c1-2-8-20-19(26)17(22-9-4-3-5-10-22)18(24)13-6-7-15-14(11-13)21-16(23)12-25-15/h2-7,9-11,17H,1,8,12H2,(H-,20,21,23,26)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -4.46369  SlogP: 2.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983273  Sterimol/B1: 3.30624  Sterimol/B2: 3.84364  Sterimol/B3: 4.33489
  Sterimol/B4: 7.25497  Sterimol/L: 17.8645 
 
 Surface and Volume Properties
  Accessible surface: 617.726  Positive charged surface: 358.931  Negative charged surface: 258.795  Volume: 340.5
  Hydrophobic surface: 395.454  Hydrophilic surface: 222.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.