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ENAMINE-ZINC03517109

 MMsINC code: MMs01486758
Type: Neutral
Formula: C21H17ClFNO5S
SMILES:   Clc1c2c(cccc2)c(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(F)cc2)cc1
InChI:   InChI=1/C21H17ClFNO5S/c22-17-6-8-19(16-4-2-1-3-15(16)17)29-21(25)14-5-7-18(23)20(13-14)30(26,27)24-9-11-28-12-10-24/h1-8,13H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.886 g/mol  logS: -6.61113  SlogP: 3.8724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677514  Sterimol/B1: 2.47191  Sterimol/B2: 2.84305  Sterimol/B3: 5.66072
  Sterimol/B4: 6.96145  Sterimol/L: 19.0042 
 
 Surface and Volume Properties
  Accessible surface: 655.759  Positive charged surface: 340.243  Negative charged surface: 306.347  Volume: 372.5
  Hydrophobic surface: 561.147  Hydrophilic surface: 94.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.