MMsINC Database Search


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MMsINC code: MMs01469682

Type: Neutral
Formula: C₁₆H₁₆ClNO₅S

SMILES:

Clc1ccccc1OCCOC(=O)c1cc(S(=O)(=O)NC)ccc1

InChI:

InChI=1/C16H16ClNO5S/c1-18-24(20,21)13-6-4-5-12(11-13)16(19)23-10-9-22-15-8-3-2-7-14(15)17/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)=53.0791 kcal/mol

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

Topological Properties
Globularity: 0.0399689	Sterimol/B1: 2.51827	Sterimol/B2: 2.93113	Sterimol/B3: 4.87312
Sterimol/B4: 5.94492	Sterimol/L: 18.0564

Surface and Volume Properties
Accessible surface: 614.173	Positive charged surface: 338.956	Negative charged surface: 275.217	Volume: 314.625
Hydrophobic surface: 486.234	Hydrophilic surface: 127.939

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.