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IBS-ZINC02196036

 MMsINC code: MMs01798838
Type: Ionized
Formula: C23H25N2O2S+
SMILES:   s1cccc1COc1ccc(cc1OC)C[NH2+]CCc1c2c([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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.89559  SlogP: 4.65587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281385  Sterimol/B1: 2.33392  Sterimol/B2: 3.16218  Sterimol/B3: 4.65142
  Sterimol/B4: 7.94268  Sterimol/L: 22.5293 
 
 Surface and Volume Properties
  Accessible surface: 729.489  Positive charged surface: 468.758  Negative charged surface: 256.218  Volume: 393.125
  Hydrophobic surface: 640.637  Hydrophilic surface: 88.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01798837
IBS-ZINC02196036