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MMsINC code: MMs01526858

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC=C)c1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C16H13Cl2NO4S/c1-2-9-19(13-6-4-12(17)5-7-13)24(22,23)15-10-11(16(20)21)3-8-14(15)18/h2-8,10H,1,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1983 kcal/mol

Physical Properties
Molecular Weight: 386.255 g/mol	logS: -5.05651	SlogP: 4.0729	Reactive groups: 0

Topological Properties
Globularity: 0.102226	Sterimol/B1: 2.2409	Sterimol/B2: 3.07089	Sterimol/B3: 4.61755
Sterimol/B4: 9.29194	Sterimol/L: 15.7663

Surface and Volume Properties
Accessible surface: 559.348	Positive charged surface: 248.849	Negative charged surface: 310.498	Volume: 315.5
Hydrophobic surface: 367.876	Hydrophilic surface: 191.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01526859
ENAMINE-ZINC03884882