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MMsINC code: MMs02544451

Type: Neutral
Formula: C₁₆H₁₆ClNO₄S

SMILES:

Clc1ccc(cc1)-c1sc(C(O)=O)c(NC(OC(C)(C)C)=O)c1

InChI:

InChI=1/C16H16ClNO4S/c1-16(2,3)22-15(21)18-11-8-12(23-13(11)14(19)20)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.361 kcal/mol

Physical Properties
Molecular Weight: 353.826 g/mol	logS: -5.55096	SlogP: 5.1137	Reactive groups: 0

Topological Properties
Globularity: 0.0394675	Sterimol/B1: 2.35665	Sterimol/B2: 4.13975	Sterimol/B3: 4.88533
Sterimol/B4: 8.88849	Sterimol/L: 15.819

Surface and Volume Properties
Accessible surface: 578.552	Positive charged surface: 283.806	Negative charged surface: 294.747	Volume: 307.5
Hydrophobic surface: 404.556	Hydrophilic surface: 173.996

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02544452
OAKWOOD-ZINC02528633