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ENAMINE-ZINC03332397

MMsINC code: MMs01377564

Type: Neutral
Formula: C21H19NO4S
SMILES:   s1cccc1CNC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19NO4S/c23-19(22-14-18-12-7-13-27-18)15-26-20(24)21(25,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-13,25H,14-15H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.452 g/mol  logS: -5.07911  SlogP: 3.4215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078817  Sterimol/B1: 2.20378  Sterimol/B2: 3.40231  Sterimol/B3: 4.55016
  Sterimol/B4: 9.27344  Sterimol/L: 18.0334 
 
 Surface and Volume Properties
  Accessible surface: 667.58  Positive charged surface: 353.958  Negative charged surface: 313.622  Volume: 353.125
  Hydrophobic surface: 563.959  Hydrophilic surface: 103.621
 
 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.