MMsINC Database Search


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MMsINC code: MMs03464626

Type: Neutral
Formula: C₁₆H₁₈ClNO₄S

SMILES:

Clc1cc(cc(NC(=O)C=2SCCOC=2C)c1)C(OC(C)C)=O

InChI:

InChI=1/C16H18ClNO4S/c1-9(2)22-16(20)11-6-12(17)8-13(7-11)18-15(19)14-10(3)21-4-5-23-14/h6-9H,4-5H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0707 kcal/mol

Physical Properties
Molecular Weight: 355.842 g/mol	logS: -5.16327	SlogP: 3.8386	Reactive groups: 0

Topological Properties
Globularity: 0.0413586	Sterimol/B1: 2.226	Sterimol/B2: 2.26111	Sterimol/B3: 4.61858
Sterimol/B4: 8.6934	Sterimol/L: 17.5972

Surface and Volume Properties
Accessible surface: 607.329	Positive charged surface: 357.347	Negative charged surface: 249.982	Volume: 314.5
Hydrophobic surface: 467.202	Hydrophilic surface: 140.127

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.