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MMsINC code: MMs01862552

Type: Ionized
Formula: C₁₉H₂₀NO₃S+

SMILES:

s1cccc1\C=C\1/Oc2c(ccc(O)c2C[NH+]2CCCCC2)C/1=O

InChI:

InChI=1/C19H19NO3S/c21-16-7-6-14-18(22)17(11-13-5-4-10-24-13)23-19(14)15(16)12-20-8-2-1-3-9-20/h4-7,10-11,21H,1-3,8-9,12H2/p+1/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4296 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.59442	SlogP: 2.9051	Reactive groups: 1

Topological Properties
Globularity: 0.14585	Sterimol/B1: 3.06057	Sterimol/B2: 4.44705	Sterimol/B3: 4.77122
Sterimol/B4: 7.8648	Sterimol/L: 14.0342

Surface and Volume Properties
Accessible surface: 548.263	Positive charged surface: 351.51	Negative charged surface: 196.753	Volume: 324.5
Hydrophobic surface: 449.039	Hydrophilic surface: 99.224

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

search links for this molecule:

Parent related molecule:

MMs01862551
IBS-ZINC02433138