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AURORAFEINCHEMIE-ZINC03247815

 MMsINC code: MMs00455781
Type: Neutral
Formula: C19H20N2O4S
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)NC1CC1)=O
InChI:   InChI=1/C19H20N2O4S/c22-17(20-14-8-9-14)12-25-19(24)15(11-13-5-2-1-3-6-13)21-18(23)16-7-4-10-26-16/h1-7,10,14-15H,8-9,11-12H2,(H,20,22)(H,21,23)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -4.30017  SlogP: 1.91097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364492  Sterimol/B1: 2.89294  Sterimol/B2: 3.2724  Sterimol/B3: 3.71145
  Sterimol/B4: 10.031  Sterimol/L: 17.6544 
 
 Surface and Volume Properties
  Accessible surface: 660.432  Positive charged surface: 371.769  Negative charged surface: 288.662  Volume: 345.625
  Hydrophobic surface: 507.612  Hydrophilic surface: 152.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.