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MMsINC code: MMs02773041

Type: Ionized
Formula: C₁₆H₁₆ClN₂O₄S-

SMILES:

Clc1cc(OC(C(=O)NCc2ccc(S(=O)([O-])=[NH])cc2)C)ccc1

InChI:

InChI=1/C16H17ClN2O4S/c1-11(23-14-4-2-3-13(17)9-14)16(20)19-10-12-5-7-15(8-6-12)24(18,21)22/h2-9,11H,10H2,1H3,(H3,18,19,20,21,22)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4631 kcal/mol

Physical Properties
Molecular Weight: 367.833 g/mol	logS: -4.68823	SlogP: 2.6617	Reactive groups: 0

Topological Properties
Globularity: 0.0695795	Sterimol/B1: 2.06165	Sterimol/B2: 3.23207	Sterimol/B3: 5.632
Sterimol/B4: 6.62046	Sterimol/L: 18.4435

Surface and Volume Properties
Accessible surface: 621.222	Positive charged surface: 277.808	Negative charged surface: 343.414	Volume: 319.25
Hydrophobic surface: 446.237	Hydrophilic surface: 174.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs02773040
PUBCHEM-ZINC01116404