MMsINC Database Search


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MMsINC code: MMs01327561

Type: Neutral
Formula: C₁₆H₂₀ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)CCC(OCC(=O)N2CCCCC2)=O)cc1

InChI:

InChI=1/C16H20ClNO5S/c17-13-4-6-14(7-5-13)24(21,22)11-8-16(20)23-12-15(19)18-9-2-1-3-10-18/h4-7H,1-3,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9943 kcal/mol

Physical Properties
Molecular Weight: 373.857 g/mol	logS: -3.37068	SlogP: 2.0595	Reactive groups: 1

Topological Properties
Globularity: 0.0364503	Sterimol/B1: 2.45348	Sterimol/B2: 4.15597	Sterimol/B3: 4.62117
Sterimol/B4: 4.9334	Sterimol/L: 20.2502

Surface and Volume Properties
Accessible surface: 626.111	Positive charged surface: 356.011	Negative charged surface: 270.1	Volume: 321.625
Hydrophobic surface: 494.192	Hydrophilic surface: 131.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.