MMsINC Database Search


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MMsINC code: MMs01526797

Type: Ionized
Formula: C₁₄H₁₀Cl₂NO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7846 kcal/mol

Physical Properties
Molecular Weight: 359.209 g/mol	logS: -4.90562	SlogP: 2.46612	Reactive groups: 0

Topological Properties
Globularity: 0.317506	Sterimol/B1: 3.7223	Sterimol/B2: 4.15549	Sterimol/B3: 5.01215
Sterimol/B4: 6.61567	Sterimol/L: 11.4913

Surface and Volume Properties
Accessible surface: 509.504	Positive charged surface: 180.272	Negative charged surface: 329.232	Volume: 285.875
Hydrophobic surface: 345.281	Hydrophilic surface: 164.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01526796
ENAMINE-ZINC03884742