MMsINC Database Search


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MMsINC code: MMs02711057

Type: Neutral
Formula: C₁₆H₁₈ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2CC)cc1C(OCC)=O

InChI:

InChI=1/C16H18ClNO4S/c1-3-13-14(23-8-7-22-13)15(19)18-10-5-6-12(17)11(9-10)16(20)21-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0239 kcal/mol

Physical Properties
Molecular Weight: 355.842 g/mol	logS: -5.03783	SlogP: 3.8402	Reactive groups: 0

Topological Properties
Globularity: 0.121114	Sterimol/B1: 2.23756	Sterimol/B2: 5.72921	Sterimol/B3: 5.73555
Sterimol/B4: 6.55434	Sterimol/L: 15.005

Surface and Volume Properties
Accessible surface: 596.858	Positive charged surface: 363.701	Negative charged surface: 233.157	Volume: 314.75
Hydrophobic surface: 445.626	Hydrophilic surface: 151.232

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.