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COMGENEX-ZINC06776939

 MMsINC code: MMs01209215
Type: Neutral
Formula: C23H27FN2O2S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCc2ccc(F)cc2)C1c1ccccc1C
InChI:   InChI=1/C23H27FN2O2S/c1-15(2)12-20(22(28)25-13-17-8-10-18(24)11-9-17)26-21(27)14-29-23(26)19-7-5-4-6-16(19)3/h4-11,15,20,23H,12-14H2,1-3H3,(H,25,28)/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.545 g/mol  logS: -6.71526  SlogP: 4.80112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231925  Sterimol/B1: 3.0945  Sterimol/B2: 5.13533  Sterimol/B3: 7.01447
  Sterimol/B4: 7.44621  Sterimol/L: 15.9325 
 
 Surface and Volume Properties
  Accessible surface: 663.162  Positive charged surface: 382.761  Negative charged surface: 280.401  Volume: 398.25
  Hydrophobic surface: 547.572  Hydrophilic surface: 115.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.