MMsINC Database Search


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MMsINC code: MMs00867148

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1ccc(cc1C)C(=O)Nc1ccccc1C

InChI:

InChI=1/C20H18ClN3O3S/c1-13-5-3-4-6-17(13)23-20(25)15-7-9-18(14(2)11-15)28(26,27)24-19-10-8-16(21)12-22-19/h3-12H,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7477 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -5.12506	SlogP: 4.40494	Reactive groups: 0

Topological Properties
Globularity: 0.0757371	Sterimol/B1: 3.75962	Sterimol/B2: 4.4389	Sterimol/B3: 4.76669
Sterimol/B4: 7.70534	Sterimol/L: 16.834

Surface and Volume Properties
Accessible surface: 644.232	Positive charged surface: 316.128	Negative charged surface: 328.104	Volume: 363.5
Hydrophobic surface: 536.029	Hydrophilic surface: 108.203

Pharmacophoric Properties
Hydrogen bond donors: 2	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.