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COMGENEX-ZINC00964110

 MMsINC code: MMs01128582
Type: Neutral
Formula: C23H25FN2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)Nc1ccccc1F
InChI:   InChI=1/C23H25FN2O2S/c24-18-13-7-8-14-19(18)25-21(27)20-15-29-23(17-11-5-2-6-12-17)26(20)22(28)16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17,20,23H,2,5-6,11-12,15H2,(H,25,27)/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.529 g/mol  logS: -6.91225  SlogP: 4.9284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229337  Sterimol/B1: 2.52209  Sterimol/B2: 3.24836  Sterimol/B3: 7.09292
  Sterimol/B4: 8.08371  Sterimol/L: 15.7122 
 
 Surface and Volume Properties
  Accessible surface: 627.241  Positive charged surface: 394.547  Negative charged surface: 232.695  Volume: 384.75
  Hydrophobic surface: 564.818  Hydrophilic surface: 62.423
 
 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.