MMsINC Database Search


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MMsINC code: MMs00582032

Type: Neutral
Formula: C₁₆H₁₈ClNO₃S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(C)c(OCC)cc2)ccc1C

InChI:

InChI=1/C16H18ClNO3S/c1-4-21-16-8-7-14(9-12(16)3)22(19,20)18-13-6-5-11(2)15(17)10-13/h5-10,18H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8319 kcal/mol

Physical Properties
Molecular Weight: 339.843 g/mol	logS: -4.47954	SlogP: 4.15634	Reactive groups: 0

Topological Properties
Globularity: 0.124202	Sterimol/B1: 2.44316	Sterimol/B2: 3.87964	Sterimol/B3: 3.91999
Sterimol/B4: 8.41713	Sterimol/L: 14.8138

Surface and Volume Properties
Accessible surface: 571.762	Positive charged surface: 319.726	Negative charged surface: 252.036	Volume: 305.125
Hydrophobic surface: 463.233	Hydrophilic surface: 108.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.