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CHEMBLOCK-ZINC00783467

 MMsINC code: MMs00509310
Type: Neutral
Formula: C23H24N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H24N2O2S/c26-28(27,22-14-8-3-9-15-22)25-18-16-24(17-19-25)23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,23H,16-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -4.88097  SlogP: 3.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216017  Sterimol/B1: 2.3847  Sterimol/B2: 4.44643  Sterimol/B3: 4.6138
  Sterimol/B4: 9.32114  Sterimol/L: 13.6974 
 
 Surface and Volume Properties
  Accessible surface: 636.504  Positive charged surface: 366.136  Negative charged surface: 270.369  Volume: 381.125
  Hydrophobic surface: 578.067  Hydrophilic surface: 58.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00509311
CHEMBLOCK-ZINC00783467