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MMsINC code: MMs01864304

Type: Ionized
Formula: C₂₀H₂₃N₂O₄S+

SMILES:

s1cccc1\C=C\1/Oc2c(ccc(O)c2C[NH+]2CCN(CC2)CCO)C/1=O

InChI:

InChI=1/C20H22N2O4S/c23-10-9-21-5-7-22(8-6-21)13-16-17(24)4-3-15-19(25)18(26-20(15)16)12-14-2-1-11-27-14/h1-4,11-12,23-24H,5-10,13H2/p+1/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2302 kcal/mol

Physical Properties
Molecular Weight: 387.48 g/mol	logS: -3.68446	SlogP: 1.0291	Reactive groups: 1

Topological Properties
Globularity: 0.0958472	Sterimol/B1: 2.45003	Sterimol/B2: 3.75029	Sterimol/B3: 4.45474
Sterimol/B4: 10.0975	Sterimol/L: 16.0705

Surface and Volume Properties
Accessible surface: 644.58	Positive charged surface: 432.499	Negative charged surface: 212.081	Volume: 359.625
Hydrophobic surface: 515.66	Hydrophilic surface: 128.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01864303
IBS-ZINC02438103