MMsINC Database Search


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MMsINC code: MMs03086692

Type: Ionized
Formula: C₁₃H₁₀ClN₂O₄S-

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ncccc2)cc1

InChI:

InChI=1/C13H11ClN2O4S/c14-10-4-6-11(7-5-10)21(19,20)16(9-13(17)18)12-3-1-2-8-15-12/h1-8H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.058 kcal/mol

Physical Properties
Molecular Weight: 325.752 g/mol	logS: -3.166	SlogP: 0.6802	Reactive groups: 0

Topological Properties
Globularity: 0.23446	Sterimol/B1: 3.05284	Sterimol/B2: 4.15228	Sterimol/B3: 4.58947
Sterimol/B4: 6.62603	Sterimol/L: 12.611

Surface and Volume Properties
Accessible surface: 492.929	Positive charged surface: 209.432	Negative charged surface: 283.497	Volume: 264.625
Hydrophobic surface: 346.957	Hydrophilic surface: 145.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03086691
PUBCHEM-ZINC04002306