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COMGENEX-ZINC04591685

 MMsINC code: MMs01150966
Type: Neutral
Formula: C24H29FN2O2S
SMILES:   s1c(ccc1C)CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)C1CCCC1)C1CC1
InChI:   InChI=1/C24H29FN2O2S/c1-17-6-13-22(30-17)15-26(14-18-7-9-20(25)10-8-18)23(28)16-27(21-11-12-21)24(29)19-4-2-3-5-19/h6-10,13,19,21H,2-5,11-12,14-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.572 g/mol  logS: -5.56622  SlogP: 5.43842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114018  Sterimol/B1: 2.01631  Sterimol/B2: 3.87442  Sterimol/B3: 4.65162
  Sterimol/B4: 12.8637  Sterimol/L: 16.027 
 
 Surface and Volume Properties
  Accessible surface: 694.738  Positive charged surface: 430.524  Negative charged surface: 264.214  Volume: 420.375
  Hydrophobic surface: 619.983  Hydrophilic surface: 74.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.