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COMGENEX-ZINC00964114

 MMsINC code: MMs01128586
Type: Neutral
Formula: C24H27FN2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C24H27FN2O2S/c25-20-13-11-17(12-14-20)15-26-22(28)21-16-30-24(19-9-5-2-6-10-19)27(21)23(29)18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19,21,24H,2,5-6,9-10,15-16H2,(H,26,28)/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.556 g/mol  logS: -6.85629  SlogP: 4.8725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126801  Sterimol/B1: 2.097  Sterimol/B2: 3.95145  Sterimol/B3: 5.0788
  Sterimol/B4: 9.61625  Sterimol/L: 17.5366 
 
 Surface and Volume Properties
  Accessible surface: 657.246  Positive charged surface: 415.79  Negative charged surface: 241.455  Volume: 405.875
  Hydrophobic surface: 587.942  Hydrophilic surface: 69.304
 
 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.