MMsINC Database Search


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MMsINC code: MMs01387506

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃S

SMILES:

Clc1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)c(N2CCOCC2)cc1

InChI:

InChI=1/C20H19ClN2O3S/c21-17-6-8-20(23-9-11-26-12-10-23)19(14-17)22-27(24,25)18-7-5-15-3-1-2-4-16(15)13-18/h1-8,13-14,22H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.281 kcal/mol

Physical Properties
Molecular Weight: 402.902 g/mol	logS: -5.87778	SlogP: 4.1306	Reactive groups: 0

Topological Properties
Globularity: 0.210968	Sterimol/B1: 2.93757	Sterimol/B2: 3.85643	Sterimol/B3: 6.74066
Sterimol/B4: 8.33243	Sterimol/L: 14.2968

Surface and Volume Properties
Accessible surface: 600.879	Positive charged surface: 325.221	Negative charged surface: 269.828	Volume: 354.625
Hydrophobic surface: 504.055	Hydrophilic surface: 96.824

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.