MMsINC Database Search


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MMsINC code: MMs01328313

Type: Neutral
Formula: C₁₆H₁₃ClO₄S

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)CCC(=O)c1sccc1

InChI:

InChI=1/C16H13ClO4S/c17-12-5-3-11(4-6-12)14(19)10-21-16(20)8-7-13(18)15-2-1-9-22-15/h1-6,9H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9631 kcal/mol

Physical Properties
Molecular Weight: 336.795 g/mol	logS: -4.50201	SlogP: 3.7905	Reactive groups: 1

Topological Properties
Globularity: 0.00511435	Sterimol/B1: 2.37501	Sterimol/B2: 2.37575	Sterimol/B3: 3.85687
Sterimol/B4: 4.15553	Sterimol/L: 20.9122

Surface and Volume Properties
Accessible surface: 580.618	Positive charged surface: 256.406	Negative charged surface: 324.212	Volume: 292.5
Hydrophobic surface: 471.652	Hydrophilic surface: 108.966

Pharmacophoric Properties
Hydrogen bond donors: 0	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.