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MMsINC code: MMs01392733

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₄S₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.153 kcal/mol

Physical Properties
Molecular Weight: 392.283 g/mol	logS: -5.5061	SlogP: 4.2143	Reactive groups: 0

Topological Properties
Globularity: 0.10297	Sterimol/B1: 4.13912	Sterimol/B2: 4.26075	Sterimol/B3: 5.06975
Sterimol/B4: 5.07616	Sterimol/L: 15.1962

Surface and Volume Properties
Accessible surface: 539.098	Positive charged surface: 205.765	Negative charged surface: 333.333	Volume: 300.375
Hydrophobic surface: 351.212	Hydrophilic surface: 187.886

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

MMs01392734
ENAMINE-ZINC03356058