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ENAMINE-ZINC06114791

 MMsINC code: MMs01658360
Type: Neutral
Formula: C19H20N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NC1CCCC1)=O
InChI:   InChI=1/C19H20N2O4S/c22-17(20-14-6-1-2-7-14)12-25-19(24)13-5-3-8-15(11-13)21-18(23)16-9-4-10-26-16/h3-5,8-11,14H,1-2,6-7,12H2,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -4.67176  SlogP: 3.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200807  Sterimol/B1: 2.53146  Sterimol/B2: 3.28427  Sterimol/B3: 3.66395
  Sterimol/B4: 7.95145  Sterimol/L: 21.921 
 
 Surface and Volume Properties
  Accessible surface: 660.652  Positive charged surface: 381.908  Negative charged surface: 278.745  Volume: 344.5
  Hydrophobic surface: 538.101  Hydrophilic surface: 122.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.