MMsINC Database Search


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MMsINC code: MMs03174363

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₄S

SMILES:

Clc1ccccc1CNC(=O)C(NS(=O)(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C17H19ClN2O4S/c1-12(17(21)19-11-13-5-3-4-6-16(13)18)20-25(22,23)15-9-7-14(24-2)8-10-15/h3-10,12,20H,11H2,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7162 kcal/mol

Physical Properties
Molecular Weight: 382.868 g/mol	logS: -4.27521	SlogP: 2.5982	Reactive groups: 0

Topological Properties
Globularity: 0.0657047	Sterimol/B1: 3.64968	Sterimol/B2: 4.96487	Sterimol/B3: 5.35459
Sterimol/B4: 5.54528	Sterimol/L: 16.4068

Surface and Volume Properties
Accessible surface: 609.443	Positive charged surface: 333.902	Negative charged surface: 275.541	Volume: 337.125
Hydrophobic surface: 462.403	Hydrophilic surface: 147.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.