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CHEMBLOCK-ZINC04576430

 MMsINC code: MMs00558214
Type: Tautomer
Formula: C21H20FNO5S
SMILES:   s1cccc1C(=O)C=1C(N(CCCCCC(O)=O)C(=O)C=1O)c1ccccc1F
InChI:   InChI=1/C21H20FNO5S/c22-14-8-4-3-7-13(14)18-17(19(26)15-9-6-12-29-15)20(27)21(28)23(18)11-5-1-2-10-16(24)25/h3-4,6-9,12,18,27H,1-2,5,10-11H2,(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.457 g/mol  logS: -4.44732  SlogP: 4.206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169109  Sterimol/B1: 2.47293  Sterimol/B2: 4.12244  Sterimol/B3: 6.41451
  Sterimol/B4: 10.2213  Sterimol/L: 17.3428 
 
 Surface and Volume Properties
  Accessible surface: 669.753  Positive charged surface: 364.689  Negative charged surface: 305.064  Volume: 370.125
  Hydrophobic surface: 463.542  Hydrophilic surface: 206.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00558213
CHEMBLOCK-ZINC04576430