MMsINC Database Search


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MMsINC code: MMs00880337

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)-c1oc2c(n1)cc(NS(=O)(=O)c1ccccc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9959 kcal/mol

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

Topological Properties
Globularity: 0.0987522	Sterimol/B1: 2.50712	Sterimol/B2: 3.20353	Sterimol/B3: 4.75132
Sterimol/B4: 7.15505	Sterimol/L: 17.5248

Surface and Volume Properties
Accessible surface: 605.052	Positive charged surface: 277.603	Negative charged surface: 327.449	Volume: 330.125
Hydrophobic surface: 488.4	Hydrophilic surface: 116.652

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.