MMsINC Database Search


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MMsINC code: MMs02401385

Type: Ionized
Formula: C₁₆H₁₅ClNO₄S-

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CCC(=O)[O-])ccc1

InChI:

InChI=1/C16H16ClNO4S/c1-12-5-7-15(8-6-12)23(21,22)18(10-9-16(19)20)14-4-2-3-13(17)11-14/h2-8,11H,9-10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6994 kcal/mol

Physical Properties
Molecular Weight: 352.818 g/mol	logS: -4.46872	SlogP: 1.98372	Reactive groups: 0

Topological Properties
Globularity: 0.192954	Sterimol/B1: 3.20834	Sterimol/B2: 5.5082	Sterimol/B3: 5.67068
Sterimol/B4: 6.17629	Sterimol/L: 13.5616

Surface and Volume Properties
Accessible surface: 554.553	Positive charged surface: 250.54	Negative charged surface: 304.013	Volume: 307.25
Hydrophobic surface: 402.05	Hydrophilic surface: 152.503

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02401384
NCID-ZINC04759514