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MMsINC code: MMs01993166

Type: Ionized
Formula: C₁₆H₁₅ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2c(cc(cc2C)C)C)cc1C(=O)[O-]

InChI:

InChI=1/C16H16ClNO4S/c1-9-6-10(2)15(11(3)7-9)18-23(21,22)12-4-5-14(17)13(8-12)16(19)20/h4-8,18H,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9488 kcal/mol

Physical Properties
Molecular Weight: 352.818 g/mol	logS: -4.80572	SlogP: 2.42956	Reactive groups: 0

Topological Properties
Globularity: 0.303766	Sterimol/B1: 2.42473	Sterimol/B2: 4.60656	Sterimol/B3: 4.8348
Sterimol/B4: 7.7662	Sterimol/L: 12.3432

Surface and Volume Properties
Accessible surface: 518.293	Positive charged surface: 237.707	Negative charged surface: 280.586	Volume: 305.375
Hydrophobic surface: 378.303	Hydrophilic surface: 139.99

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

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Parent related molecule:

MMs01993165
IFLAB-ZINC02685279