MMsINC Database Search


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MMsINC code: MMs01469684

Type: Neutral
Formula: C₁₆H₁₆ClNO₅S

SMILES:

Clc1ccc(OCCOC(=O)c2cc(S(=O)(=O)NC)ccc2)cc1

InChI:

InChI=1/C16H16ClNO5S/c1-18-24(20,21)15-4-2-3-12(11-15)16(19)23-10-9-22-14-7-5-13(17)6-8-14/h2-8,11,18H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4298 kcal/mol

Physical Properties
Molecular Weight: 369.825 g/mol	logS: -4.1836	SlogP: 2.4839	Reactive groups: 0

Topological Properties
Globularity: 0.0377215	Sterimol/B1: 2.45324	Sterimol/B2: 2.96924	Sterimol/B3: 4.50213
Sterimol/B4: 5.95352	Sterimol/L: 19.216

Surface and Volume Properties
Accessible surface: 622.903	Positive charged surface: 339.498	Negative charged surface: 283.406	Volume: 315.875
Hydrophobic surface: 488.99	Hydrophilic surface: 133.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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.