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IBS-ZINC01020037

 MMsINC code: MMs01760314
Type: Neutral
Formula: C22H27FN2O4S
SMILES:   S1(=O)(=O)CC(N(Cc2ccc(N(C)C)cc2)C(=O)C(Oc2ccccc2F)C)CC1
InChI:   InChI=1/C22H27FN2O4S/c1-16(29-21-7-5-4-6-20(21)23)22(26)25(19-12-13-30(27,28)15-19)14-17-8-10-18(11-9-17)24(2)3/h4-11,16,19H,12-15H2,1-3H3/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.532 g/mol  logS: -4.28112  SlogP: 3.1413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108098  Sterimol/B1: 3.33788  Sterimol/B2: 4.51857  Sterimol/B3: 4.62333
  Sterimol/B4: 8.73925  Sterimol/L: 16.6455 
 
 Surface and Volume Properties
  Accessible surface: 678.281  Positive charged surface: 419.485  Negative charged surface: 258.796  Volume: 396.375
  Hydrophobic surface: 569.786  Hydrophilic surface: 108.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.