MMsINC Database Search


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MMsINC code: MMs01392734

Type: Ionized
Formula: C₁₄H₁₀Cl₂NO₄S₂-

SMILES:

Clc1cc(Cl)c(S(=O)(=O)Nc2ccccc2SC)cc1C(=O)[O-]

InChI:

InChI=1/C14H11Cl2NO4S2/c1-22-12-5-3-2-4-11(12)17-23(20,21)13-6-8(14(18)19)9(15)7-10(13)16/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)=32.1178 kcal/mol

Physical Properties
Molecular Weight: 391.275 g/mol	logS: -5.76655	SlogP: 2.8796	Reactive groups: 0

Topological Properties
Globularity: 0.209945	Sterimol/B1: 4.31819	Sterimol/B2: 4.45148	Sterimol/B3: 5.25647
Sterimol/B4: 5.88384	Sterimol/L: 14.3665

Surface and Volume Properties
Accessible surface: 534.484	Positive charged surface: 180.192	Negative charged surface: 354.293	Volume: 303.375
Hydrophobic surface: 358.08	Hydrophilic surface: 176.404

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:

MMs01392733
ENAMINE-ZINC03356058