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ENAMINE-ZINC06788242

 MMsINC code: MMs01698055
Type: Neutral
Formula: C20H24N3O3S+
SMILES:   s1c2cc(ccc2nc1)C(=O)NCC([NH+](C)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H23N3O3S/c1-23(2)16(13-6-8-17(25-3)18(9-13)26-4)11-21-20(24)14-5-7-15-19(10-14)27-12-22-15/h5-10,12,16H,11H2,1-4H3,(H,21,24)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.496 g/mol  logS: -3.95828  SlogP: 2.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793593  Sterimol/B1: 2.2584  Sterimol/B2: 3.87819  Sterimol/B3: 4.42579
  Sterimol/B4: 7.37331  Sterimol/L: 20.7001 
 
 Surface and Volume Properties
  Accessible surface: 661.67  Positive charged surface: 500.721  Negative charged surface: 160.948  Volume: 370.125
  Hydrophobic surface: 532.159  Hydrophilic surface: 129.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01698056
ENAMINE-ZINC06788242