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CHEMDIV-ZINC04922149

 MMsINC code: MMs00967984
Type: Neutral
Formula: C24H24N2OS
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C24H24N2OS/c27-23(26-15-7-9-17-8-1-6-14-22(17)26)16-28-24-18-10-2-4-12-20(18)25-21-13-5-3-11-19(21)24/h1-2,4,6,8,10,12,14H,3,5,7,9,11,13,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.535 g/mol  logS: -6.35971  SlogP: 5.18501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108812  Sterimol/B1: 3.32366  Sterimol/B2: 4.9738  Sterimol/B3: 5.83716
  Sterimol/B4: 7.21864  Sterimol/L: 16.6824 
 
 Surface and Volume Properties
  Accessible surface: 653.569  Positive charged surface: 419.229  Negative charged surface: 229.687  Volume: 375.875
  Hydrophobic surface: 591.257  Hydrophilic surface: 62.312
 
 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.