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MMsINC code: MMs01526796

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₄S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(ccc2Cl)C(O)=O)ccc1C

InChI:

InChI=1/C14H11Cl2NO4S/c1-8-2-4-10(7-12(8)16)17-22(20,21)13-6-9(14(18)19)3-5-11(13)15/h2-7,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9457 kcal/mol

Physical Properties
Molecular Weight: 360.217 g/mol	logS: -4.64517	SlogP: 3.80082	Reactive groups: 0

Topological Properties
Globularity: 0.236736	Sterimol/B1: 3.3488	Sterimol/B2: 3.44739	Sterimol/B3: 5.01626
Sterimol/B4: 7.19099	Sterimol/L: 12.3497

Surface and Volume Properties
Accessible surface: 522.91	Positive charged surface: 220.386	Negative charged surface: 302.525	Volume: 283.25
Hydrophobic surface: 355.343	Hydrophilic surface: 167.567

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

MMs01526797
ENAMINE-ZINC03884742