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AURORAFEINCHEMIE-ZINC03299752

 MMsINC code: MMs00455894
Type: Neutral
Formula: C19H17N3O4S
SMILES:   s1cccc1C(=O)N1CCCC1C(OCC(=O)Nc1ccccc1C#N)=O
InChI:   InChI=1/C19H17N3O4S/c20-11-13-5-1-2-6-14(13)21-17(23)12-26-19(25)15-7-3-9-22(15)18(24)16-8-4-10-27-16/h1-2,4-6,8,10,15H,3,7,9,12H2,(H,21,23)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -4.5396  SlogP: 2.40628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255157  Sterimol/B1: 2.34718  Sterimol/B2: 3.79028  Sterimol/B3: 4.79094
  Sterimol/B4: 5.92977  Sterimol/L: 20.0501 
 
 Surface and Volume Properties
  Accessible surface: 645.091  Positive charged surface: 354.438  Negative charged surface: 290.654  Volume: 343.625
  Hydrophobic surface: 480.082  Hydrophilic surface: 165.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.