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ENAMINE-ZINC03243036

 MMsINC code: MMs01325993
Type: Neutral
Formula: C21H20N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)N1CCCc3c1cccc3)=O)cccc2
InChI:   InChI=1/C21H20N2O3S/c24-20(23-13-5-7-15-6-1-3-9-17(15)23)14-26-21(25)12-11-19-22-16-8-2-4-10-18(16)27-19/h1-4,6,8-10H,5,7,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -4.50301  SlogP: 3.75144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0230773  Sterimol/B1: 2.91093  Sterimol/B2: 3.75266  Sterimol/B3: 4.00364
  Sterimol/B4: 7.18242  Sterimol/L: 21.1757 
 
 Surface and Volume Properties
  Accessible surface: 659.292  Positive charged surface: 400.795  Negative charged surface: 258.497  Volume: 354.375
  Hydrophobic surface: 572.968  Hydrophilic surface: 86.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.