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MMsINC code: MMs02773040

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S

SMILES:

Clc1cc(OC(C(=O)NCc2ccc(S(=O)(=O)N)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,(H,19,20)(H2,18,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4568 kcal/mol

Physical Properties
Molecular Weight: 368.841 g/mol	logS: -4.66384	SlogP: 2.3375	Reactive groups: 0

Topological Properties
Globularity: 0.0531321	Sterimol/B1: 2.02083	Sterimol/B2: 3.98199	Sterimol/B3: 5.58164
Sterimol/B4: 5.74765	Sterimol/L: 19.1985

Surface and Volume Properties
Accessible surface: 622.981	Positive charged surface: 305.582	Negative charged surface: 317.4	Volume: 318.125
Hydrophobic surface: 416.991	Hydrophilic surface: 205.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02773041
PUBCHEM-ZINC01116404