MMsINC Database Search


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MMsINC code: MMs00420616

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(O)=O)cc(Cl)c1

InChI:

InChI=1/C14H11Cl2NO4S/c15-10-6-11(16)8-12(7-10)17(9-14(18)19)22(20,21)13-4-2-1-3-5-13/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7611 kcal/mol

Physical Properties
Molecular Weight: 360.217 g/mol	logS: -4.58672	SlogP: 3.2733	Reactive groups: 0

Topological Properties
Globularity: 0.187636	Sterimol/B1: 3.84494	Sterimol/B2: 4.49649	Sterimol/B3: 4.56646
Sterimol/B4: 7.07617	Sterimol/L: 13.1952

Surface and Volume Properties
Accessible surface: 534.522	Positive charged surface: 210.117	Negative charged surface: 324.405	Volume: 284.25
Hydrophobic surface: 399.581	Hydrophilic surface: 134.941

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

MMs00420617
ASINEX-ZINC04977006