MMsINC Database Search


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MMsINC code: MMs01626493

Type: Ionized
Formula: C₁₄H₁₃Cl₂N₂O₄S₂-

SMILES:

Clc1c(S(=O)(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)c(C)c(Cl)cc1C

InChI:

InChI=1/C14H13Cl2N2O4S2/c1-8-7-12(15)9(2)14(13(8)16)24(21,22)18-10-3-5-11(6-4-10)23(17,19)20/h3-7,18H,1-2H3,(H-,17,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3641 kcal/mol

Physical Properties
Molecular Weight: 408.306 g/mol	logS: -5.08724	SlogP: 3.38264	Reactive groups: 0

Topological Properties
Globularity: 0.215454	Sterimol/B1: 2.14061	Sterimol/B2: 4.49418	Sterimol/B3: 5.82499
Sterimol/B4: 7.32964	Sterimol/L: 14.2367

Surface and Volume Properties
Accessible surface: 564.958	Positive charged surface: 197.987	Negative charged surface: 366.971	Volume: 318.25
Hydrophobic surface: 389.461	Hydrophilic surface: 175.497

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs01626492
ENAMINE-ZINC05602664