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ENAMINE-ZINC03479604

 MMsINC code: MMs01465379
Type: Neutral
Formula: C19H17N3O4S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)Nc1ccc(cc1)C(=O)N(C)C)=O
InChI:   InChI=1/C19H17N3O4S/c1-22(2)18(24)12-3-6-14(7-4-12)21-17(23)10-26-19(25)13-5-8-15-16(9-13)27-11-20-15/h3-9,11H,10H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -4.48829  SlogP: 2.7936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287051  Sterimol/B1: 2.8231  Sterimol/B2: 3.66077  Sterimol/B3: 3.9201
  Sterimol/B4: 5.88269  Sterimol/L: 21.8665 
 
 Surface and Volume Properties
  Accessible surface: 659.38  Positive charged surface: 417.686  Negative charged surface: 241.694  Volume: 343.375
  Hydrophobic surface: 479.056  Hydrophilic surface: 180.324
 
 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.