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MMsINC code: MMs02169450

Type: Ionized
Formula: C₁₉H₂₀NO₄S₂-

SMILES:

S(c1ccccc1C(=O)[O-])c1ccccc1S(=O)(=O)NC1CCCCC1

InChI:

InChI=1/C19H21NO4S2/c21-19(22)15-10-4-5-11-16(15)25-17-12-6-7-13-18(17)26(23,24)20-14-8-2-1-3-9-14/h4-7,10-14,20H,1-3,8-9H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2871 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -5.76911	SlogP: 2.8123	Reactive groups: 0

Topological Properties
Globularity: 0.179736	Sterimol/B1: 3.30796	Sterimol/B2: 4.94134	Sterimol/B3: 5.46798
Sterimol/B4: 6.12734	Sterimol/L: 16.022

Surface and Volume Properties
Accessible surface: 600.327	Positive charged surface: 324.716	Negative charged surface: 275.611	Volume: 350.75
Hydrophobic surface: 449.906	Hydrophilic surface: 150.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs02169449
MAYBRIDGE-ZINC04343475