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COMGENEX-ZINC04489934

 MMsINC code: MMs01141415
Type: Neutral
Formula: C24H32N2O2S
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)C1CCCCC1)CCC
InChI:   InChI=1/C24H32N2O2S/c1-2-15-25(24(28)21-12-7-4-8-13-21)19-23(27)26(18-22-14-9-16-29-22)17-20-10-5-3-6-11-20/h3,5-6,9-11,14,16,21H,2,4,7-8,12-13,15,17-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.598 g/mol  logS: -5.44967  SlogP: 5.6286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159969  Sterimol/B1: 3.04506  Sterimol/B2: 3.07598  Sterimol/B3: 4.98677
  Sterimol/B4: 9.65392  Sterimol/L: 14.3302 
 
 Surface and Volume Properties
  Accessible surface: 658.931  Positive charged surface: 427.713  Negative charged surface: 231.218  Volume: 419.125
  Hydrophobic surface: 586.413  Hydrophilic surface: 72.518
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.