MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01337591

Type: Ionized
Formula: C₁₃H₁₀Cl₂N₃O₄S₂-

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])c1ccc(Cl)cc1

InChI:

InChI=1/C13H10Cl2N3O4S2/c14-8-3-1-7(2-4-8)13-17-10-5-9(15)11(23(16,19)20)6-12(10)24(21,22)18-13/h1-6,13,17-18H,(H-,16,19,20)/q-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.79181 kcal/mol

Physical Properties
Molecular Weight: 407.278 g/mol	logS: -4.53637	SlogP: 2.4631	Reactive groups: 0

Topological Properties
Globularity: 0.127185	Sterimol/B1: 3.20495	Sterimol/B2: 3.69173	Sterimol/B3: 4.02979
Sterimol/B4: 6.09751	Sterimol/L: 15.7091

Surface and Volume Properties
Accessible surface: 547.786	Positive charged surface: 177.386	Negative charged surface: 370.4	Volume: 301
Hydrophobic surface: 340.032	Hydrophilic surface: 207.754

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs01337590
ENAMINE-ZINC03262534