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COMGENEX-ZINC04417387

 MMsINC code: MMs01137371
Type: Neutral
Formula: C23H31N3O3S
SMILES:   s1cccc1CC(=O)Nc1cc(C(=O)NCCCOC)c(N2CCC(CC2)C)cc1
InChI:   InChI=1/C23H31N3O3S/c1-17-8-11-26(12-9-17)21-7-6-18(25-22(27)16-19-5-3-14-30-19)15-20(21)23(28)24-10-4-13-29-2/h3,5-7,14-15,17H,4,8-13,16H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -4.91033  SlogP: 3.93187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524912  Sterimol/B1: 2.1342  Sterimol/B2: 3.7113  Sterimol/B3: 4.00652
  Sterimol/B4: 14.3751  Sterimol/L: 19.6616 
 
 Surface and Volume Properties
  Accessible surface: 775.334  Positive charged surface: 565.498  Negative charged surface: 209.836  Volume: 420.125
  Hydrophobic surface: 666.854  Hydrophilic surface: 108.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.