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IBS-ZINC02196036

 MMsINC code: MMs01798837
Type: Neutral
Formula: C23H24N2O2S
SMILES:   s1cccc1COc1ccc(cc1OC)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H24N2O2S/c1-26-23-13-17(8-9-22(23)27-16-19-5-4-12-28-19)14-24-11-10-18-15-25-21-7-3-2-6-20(18)21/h2-9,12-13,15,24-25H,10-11,14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -4.91998  SlogP: 5.68207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246022  Sterimol/B1: 2.40247  Sterimol/B2: 3.33215  Sterimol/B3: 4.37955
  Sterimol/B4: 8.2452  Sterimol/L: 22.4518 
 
 Surface and Volume Properties
  Accessible surface: 725.064  Positive charged surface: 452.07  Negative charged surface: 268.446  Volume: 390
  Hydrophobic surface: 639.079  Hydrophilic surface: 85.985
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01798838
IBS-ZINC02196036