MMsINC Database Search


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MMsINC code: MMs01261685

Type: Neutral
Formula: C₁₆H₁₅ClO₃S

SMILES:

Clc1sc(cc1)C(=O)COC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H15ClO3S/c1-10(2)11-3-5-12(6-4-11)16(19)20-9-13(18)14-7-8-15(17)21-14/h3-8,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4764 kcal/mol

Physical Properties
Molecular Weight: 322.812 g/mol	logS: -6.22244	SlogP: 4.5646	Reactive groups: 0

Topological Properties
Globularity: 0.0248973	Sterimol/B1: 2.37426	Sterimol/B2: 3.11304	Sterimol/B3: 4.87497
Sterimol/B4: 5.32079	Sterimol/L: 19.0476

Surface and Volume Properties
Accessible surface: 569.661	Positive charged surface: 270.527	Negative charged surface: 299.134	Volume: 293.5
Hydrophobic surface: 456.09	Hydrophilic surface: 113.571

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.