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MMsINC code: MMs01942155

Type: Ionized
Formula: C₁₆H₁₀ClN₂O₅S-

SMILES:

Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)cc1

InChI:

InChI=1/C16H11ClN2O5S/c17-9-1-6-14-12(7-9)13(20)8-15(24-14)16(21)19-10-2-4-11(5-3-10)25(18,22)23/h1-8H,(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)=52.8954 kcal/mol

Physical Properties
Molecular Weight: 377.784 g/mol	logS: -5.76231	SlogP: 2.4093	Reactive groups: 1

Topological Properties
Globularity: 0.00961819	Sterimol/B1: 2.63321	Sterimol/B2: 3.5241	Sterimol/B3: 3.58211
Sterimol/B4: 5.81254	Sterimol/L: 18.8996

Surface and Volume Properties
Accessible surface: 574.648	Positive charged surface: 220.598	Negative charged surface: 354.049	Volume: 300.75
Hydrophobic surface: 384.06	Hydrophilic surface: 190.588

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

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Parent related molecule:

MMs01942154
IBS-ZINC05346750