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MMsINC code: MMs01863949

Type: Ionized
Formula: C₂₀H₂₂NO₃S+

SMILES:

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

InChI:

InChI=1/C20H21NO3S/c1-13-6-8-21(9-7-13)12-16-17(22)5-4-15-19(23)18(24-20(15)16)11-14-3-2-10-25-14/h2-5,10-11,13,22H,6-9,12H2,1H3/p+1/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0054 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -5.10964	SlogP: 3.1511	Reactive groups: 1

Topological Properties
Globularity: 0.081711	Sterimol/B1: 2.38158	Sterimol/B2: 2.74113	Sterimol/B3: 5.01754
Sterimol/B4: 8.98035	Sterimol/L: 16.3637

Surface and Volume Properties
Accessible surface: 612.707	Positive charged surface: 391.769	Negative charged surface: 220.938	Volume: 340.25
Hydrophobic surface: 509.74	Hydrophilic surface: 102.967

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:

MMs01863946
IBS-ZINC02437184