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MMsINC code: MMs01316036

Type: Ionized
Formula: C₁₃H₉Cl₃N₃O₄S₂-

SMILES:

Clc1cc(Cl)ccc1C1Nc2cc(Cl)c(S(=O)([O-])=[NH])cc2S(=O)(=O)N1

InChI:

InChI=1/C13H9Cl3N3O4S2/c14-6-1-2-7(8(15)3-6)13-18-10-4-9(16)11(24(17,20)21)5-12(10)25(22,23)19-13/h1-5,13,18-19H,(H-,17,20,21)/q-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.5166 kcal/mol

Physical Properties
Molecular Weight: 441.723 g/mol	logS: -5.27066	SlogP: 3.1165	Reactive groups: 0

Topological Properties
Globularity: 0.124566	Sterimol/B1: 2.44885	Sterimol/B2: 3.26039	Sterimol/B3: 4.62998
Sterimol/B4: 6.63928	Sterimol/L: 16.2451

Surface and Volume Properties
Accessible surface: 563.984	Positive charged surface: 155.045	Negative charged surface: 408.939	Volume: 313.625
Hydrophobic surface: 359.525	Hydrophilic surface: 204.459

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

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Parent related molecule:

MMs01316035
ENAMINE-ZINC03225924