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COMGENEX-ZINC04904749

 MMsINC code: MMs01166765
Type: Neutral
Formula: C21H23FN2O4S
SMILES:   S1CC(N(C(=O)C)C1c1cc(OC)c(OC)cc1)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C21H23FN2O4S/c1-13(25)24-17(20(26)23-11-14-4-7-16(22)8-5-14)12-29-21(24)15-6-9-18(27-2)19(10-15)28-3/h4-10,17,21H,11-12H2,1-3H3,(H,23,26)/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.489 g/mol  logS: -4.79004  SlogP: 3.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721396  Sterimol/B1: 2.51378  Sterimol/B2: 3.7616  Sterimol/B3: 6.71815
  Sterimol/B4: 7.00823  Sterimol/L: 19.1125 
 
 Surface and Volume Properties
  Accessible surface: 683.036  Positive charged surface: 446.376  Negative charged surface: 236.659  Volume: 380.25
  Hydrophobic surface: 567.528  Hydrophilic surface: 115.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.