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ASINEX-ZINC00074411

 MMsINC code: MMs00069718
Type: Ionized
Formula: C19H20NO3S+
SMILES:   s1cccc1C(=O)c1c2c(oc1)ccc(O)c2C[NH+]1CCCCC1
InChI:   InChI=1/C19H19NO3S/c21-15-6-7-16-18(13(15)11-20-8-2-1-3-9-20)14(12-23-16)19(22)17-5-4-10-24-17/h4-7,10,12,21H,1-3,8-9,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -4.94895  SlogP: 3.2661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145947  Sterimol/B1: 3.38235  Sterimol/B2: 3.69907  Sterimol/B3: 3.83147
  Sterimol/B4: 8.63392  Sterimol/L: 13.3838 
 
 Surface and Volume Properties
  Accessible surface: 559.079  Positive charged surface: 348.436  Negative charged surface: 207.461  Volume: 324.25
  Hydrophobic surface: 488.13  Hydrophilic surface: 70.949
 
 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:


MMs00069717
ASINEX-ZINC00074411