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MMsINC code: MMs03468430

Type: Neutral
Formula: C₁₆H₁₈ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2CCC)cc1C(OC)=O

InChI:

InChI=1/C16H18ClNO4S/c1-3-4-13-14(23-8-7-22-13)15(19)18-10-5-6-12(17)11(9-10)16(20)21-2/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)=90.9419 kcal/mol

Physical Properties
Molecular Weight: 355.842 g/mol	logS: -5.22584	SlogP: 3.8402	Reactive groups: 0

Topological Properties
Globularity: 0.192131	Sterimol/B1: 2.22678	Sterimol/B2: 2.56642	Sterimol/B3: 6.39093
Sterimol/B4: 7.73687	Sterimol/L: 15.0148

Surface and Volume Properties
Accessible surface: 591.8	Positive charged surface: 377.931	Negative charged surface: 213.869	Volume: 316.875
Hydrophobic surface: 460.1	Hydrophilic surface: 131.7

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.