MMsINC Database Search


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MMsINC code: MMs01342427

Type: Ionized
Formula: C₁₆H₁₅ClNO₇S-

SMILES:

Clc1cc(NS(=O)(=O)c2cc(ccc2OC)C(=O)[O-])c(OC)cc1OC

InChI:

InChI=1/C16H16ClNO7S/c1-23-12-5-4-9(16(19)20)6-15(12)26(21,22)18-11-7-10(17)13(24-2)8-14(11)25-3/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)=66.6785 kcal/mol

Physical Properties
Molecular Weight: 400.815 g/mol	logS: -4.162	SlogP: 1.5301	Reactive groups: 0

Topological Properties
Globularity: 0.207397	Sterimol/B1: 2.17643	Sterimol/B2: 2.76343	Sterimol/B3: 6.19146
Sterimol/B4: 8.92007	Sterimol/L: 14.3918

Surface and Volume Properties
Accessible surface: 590.433	Positive charged surface: 328.656	Negative charged surface: 261.777	Volume: 330.5
Hydrophobic surface: 416.192	Hydrophilic surface: 174.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01342426
ENAMINE-ZINC03270786