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CHEMDIV-ZINC04915919

 MMsINC code: MMs00966291
Type: Neutral
Formula: C21H21NO4S
SMILES:   s1cccc1C1CC(=O)C2=C(NC(=O)CC2c2cc(OCC)c(O)cc2)C1
InChI:   InChI=1/C21H21NO4S/c1-2-26-18-10-12(5-6-16(18)23)14-11-20(25)22-15-8-13(9-17(24)21(14)15)19-4-3-7-27-19/h3-7,10,13-14,23H,2,8-9,11H2,1H3,(H,22,25)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -3.84903  SlogP: 3.8567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111078  Sterimol/B1: 2.16702  Sterimol/B2: 4.23573  Sterimol/B3: 4.81477
  Sterimol/B4: 8.36574  Sterimol/L: 18.0201 
 
 Surface and Volume Properties
  Accessible surface: 631.807  Positive charged surface: 378.664  Negative charged surface: 253.143  Volume: 349.875
  Hydrophobic surface: 460.855  Hydrophilic surface: 170.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.