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MMsINC code: MMs02927402

Type: Ionized
Formula: C₁₇H₁₈ClN₂O₄S-

SMILES:

Clc1cc(C)c(OCCCC(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)cc1

InChI:

InChI=1/C17H19ClN2O4S/c1-12-11-13(18)4-9-16(12)24-10-2-3-17(21)20-14-5-7-15(8-6-14)25(19,22)23/h4-9,11H,2-3,10H2,1H3,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1505 kcal/mol

Physical Properties
Molecular Weight: 381.86 g/mol	logS: -4.66114	SlogP: 3.41772	Reactive groups: 0

Topological Properties
Globularity: 0.0102279	Sterimol/B1: 2.09518	Sterimol/B2: 2.79315	Sterimol/B3: 3.37846
Sterimol/B4: 6.74481	Sterimol/L: 22.0709

Surface and Volume Properties
Accessible surface: 648.546	Positive charged surface: 319.459	Negative charged surface: 329.087	Volume: 334.375
Hydrophobic surface: 496.885	Hydrophilic surface: 151.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02927401
PUBCHEM-ZINC02790700