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ASINEX-ZINC00780538

 MMsINC code: MMs00160393
Type: Neutral
Formula: C24H28N2O2S
SMILES:   S1CC(=O)N(CCc2ccccc2)C1c1ccc(cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H28N2O2S/c27-22-17-29-24(26(22)16-15-18-7-3-1-4-8-18)20-13-11-19(12-14-20)23(28)25-21-9-5-2-6-10-21/h1,3-4,7-8,11-14,21,24H,2,5-6,9-10,15-17H2,(H,25,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.566 g/mol  logS: -5.89311  SlogP: 4.66127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857013  Sterimol/B1: 2.54272  Sterimol/B2: 3.89333  Sterimol/B3: 4.49033
  Sterimol/B4: 11.1132  Sterimol/L: 16.64 
 
 Surface and Volume Properties
  Accessible surface: 709.475  Positive charged surface: 443.311  Negative charged surface: 266.164  Volume: 404.375
  Hydrophobic surface: 600.776  Hydrophilic surface: 108.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.