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MMsINC code: MMs02748848

Type: Ionized
Formula: C₁₅H₁₄Cl₂N₃O₅S₂-

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)C

InChI:

InChI=1/C15H15Cl2N3O5S2/c1-20(27(24,25)14-8-10(16)2-7-13(14)17)9-15(21)19-11-3-5-12(6-4-11)26(18,22)23/h2-8H,9H2,1H3,(H3,18,19,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4614 kcal/mol

Physical Properties
Molecular Weight: 451.331 g/mol	logS: -5.01445	SlogP: 2.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0664013	Sterimol/B1: 2.1488	Sterimol/B2: 3.94396	Sterimol/B3: 4.21301
Sterimol/B4: 8.14055	Sterimol/L: 18.3703

Surface and Volume Properties
Accessible surface: 621.66	Positive charged surface: 237.148	Negative charged surface: 384.511	Volume: 350.375
Hydrophobic surface: 430.86	Hydrophilic surface: 190.8

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

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Parent related molecule:

MMs02748847
PUBCHEM-ZINC00982717