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MMsINC code: MMs01273192

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5246 kcal/mol

Physical Properties
Molecular Weight: 368.797 g/mol	logS: -3.95986	SlogP: 2.7974	Reactive groups: 0

Topological Properties
Globularity: 0.198185	Sterimol/B1: 3.73478	Sterimol/B2: 4.84588	Sterimol/B3: 5.31923
Sterimol/B4: 5.93945	Sterimol/L: 13.8746

Surface and Volume Properties
Accessible surface: 555.545	Positive charged surface: 261.21	Negative charged surface: 294.335	Volume: 298.125
Hydrophobic surface: 349.176	Hydrophilic surface: 206.369

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01273193
ENAMINE-ZINC02647540