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CHEMDIV-ZINC06810995

 MMsINC code: MMs01038679
Type: Neutral
Formula: C22H26FNO4S
SMILES:   S1(=O)(=O)CC(N(C(=O)c2cc(OCCCC)ccc2)Cc2cc(F)ccc2)CC1
InChI:   InChI=1/C22H26FNO4S/c1-2-3-11-28-21-9-5-7-18(14-21)22(25)24(20-10-12-29(26,27)16-20)15-17-6-4-8-19(23)13-17/h4-9,13-14,20H,2-3,10-12,15-16H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=250.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.517 g/mol  logS: -5.04426  SlogP: 4.1005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103387  Sterimol/B1: 3.86833  Sterimol/B2: 5.00005  Sterimol/B3: 5.74346
  Sterimol/B4: 6.95848  Sterimol/L: 16.651 
 
 Surface and Volume Properties
  Accessible surface: 649.308  Positive charged surface: 381.952  Negative charged surface: 267.356  Volume: 381.5
  Hydrophobic surface: 516.791  Hydrophilic surface: 132.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.