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MMsINC code: MMs01260022

Type: Neutral
Formula: C₁₄H₁₀Cl₃NO₄S

SMILES:

Clc1cc(Cl)ccc1CNS(=O)(=O)c1cc(ccc1Cl)C(O)=O

InChI:

InChI=1/C14H10Cl3NO4S/c15-10-3-1-9(12(17)6-10)7-18-23(21,22)13-5-8(14(19)20)2-4-11(13)16/h1-6,18H,7H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5183 kcal/mol

Physical Properties
Molecular Weight: 394.662 g/mol	logS: -5.16303	SlogP: 4.0899	Reactive groups: 0

Topological Properties
Globularity: 0.0912561	Sterimol/B1: 3.23654	Sterimol/B2: 3.64557	Sterimol/B3: 4.6755
Sterimol/B4: 5.49388	Sterimol/L: 17.1855

Surface and Volume Properties
Accessible surface: 548.532	Positive charged surface: 191.25	Negative charged surface: 357.282	Volume: 297.25
Hydrophobic surface: 380.365	Hydrophilic surface: 168.167

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01260023
ENAMINE-ZINC02627738