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ASINEX-ZINC04942914

 MMsINC code: MMs00407321
Type: Ionized
Formula: C21H24NO3S+
SMILES:   s1cccc1COc1ccc(cc1OC)C[NH2+]Cc1ccc(OC)cc1
InChI:   InChI=1/C21H23NO3S/c1-23-18-8-5-16(6-9-18)13-22-14-17-7-10-20(21(12-17)24-2)25-15-19-4-3-11-26-19/h3-12,22H,13-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -4.5946  SlogP: 4.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891043  Sterimol/B1: 2.26036  Sterimol/B2: 3.17854  Sterimol/B3: 5.48615
  Sterimol/B4: 7.97065  Sterimol/L: 20.8961 
 
 Surface and Volume Properties
  Accessible surface: 702.861  Positive charged surface: 476.278  Negative charged surface: 226.582  Volume: 370.75
  Hydrophobic surface: 654.374  Hydrophilic surface: 48.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00407320
ASINEX-ZINC04942914