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MMsINC code: MMs01764756

Type: Tautomer
Formula: C₁₈H₁₅ClN₂O₅S

SMILES:

Clc1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)C)c1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C18H15ClN2O5S/c1-10(22)15-16(11-2-4-12(19)5-3-11)21(18(24)17(15)23)13-6-8-14(9-7-13)27(20,25)26/h2-9,15-16H,1H3,(H2,20,25,26)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0015 kcal/mol

Physical Properties
Molecular Weight: 406.846 g/mol	logS: -4.78516	SlogP: 1.9451	Reactive groups: 0

Topological Properties
Globularity: 0.118613	Sterimol/B1: 2.86667	Sterimol/B2: 4.95493	Sterimol/B3: 5.35932
Sterimol/B4: 6.83479	Sterimol/L: 15.2742

Surface and Volume Properties
Accessible surface: 579.538	Positive charged surface: 259.907	Negative charged surface: 319.632	Volume: 329.125
Hydrophobic surface: 346.489	Hydrophilic surface: 233.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs01764755
IBS-ZINC01258747