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MMsINC code: MMs01273193

Type: Ionized
Formula: C₁₅H₁₂ClN₂O₅S-

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C15H13ClN2O5S/c1-9(19)17-11-3-5-12(6-4-11)24(22,23)18-14-8-10(16)2-7-13(14)15(20)21/h2-8,18H,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9526 kcal/mol

Physical Properties
Molecular Weight: 367.789 g/mol	logS: -4.22031	SlogP: 1.4627	Reactive groups: 0

Topological Properties
Globularity: 0.242057	Sterimol/B1: 4.31673	Sterimol/B2: 4.7678	Sterimol/B3: 5.24022
Sterimol/B4: 6.55944	Sterimol/L: 13.4525

Surface and Volume Properties
Accessible surface: 537.019	Positive charged surface: 220.535	Negative charged surface: 316.485	Volume: 300.75
Hydrophobic surface: 345.334	Hydrophilic surface: 191.685

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01273192
ENAMINE-ZINC02647540