MMsINC Database Search


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MMsINC code: MMs01112378

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₃S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccccc2)cc1-c1oc2c(n1)cccc2

InChI:

InChI=1/C19H13ClN2O3S/c20-16-11-10-13(22-26(23,24)14-6-2-1-3-7-14)12-15(16)19-21-17-8-4-5-9-18(17)25-19/h1-12,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6744 kcal/mol

Physical Properties
Molecular Weight: 384.843 g/mol	logS: -7.09668	SlogP: 4.949	Reactive groups: 0

Topological Properties
Globularity: 0.12553	Sterimol/B1: 2.81679	Sterimol/B2: 2.91883	Sterimol/B3: 5.99484
Sterimol/B4: 7.85227	Sterimol/L: 15.3619

Surface and Volume Properties
Accessible surface: 594.712	Positive charged surface: 284.959	Negative charged surface: 309.753	Volume: 326.125
Hydrophobic surface: 485.981	Hydrophilic surface: 108.731

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.