MMsINC Database Search


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MMsINC code: MMs00864311

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₃S

SMILES:

Clc1cc2nc(oc2cc1)-c1cc(NS(=O)(=O)c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4561 kcal/mol

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

Topological Properties
Globularity: 0.122333	Sterimol/B1: 2.77147	Sterimol/B2: 2.96157	Sterimol/B3: 5.91172
Sterimol/B4: 7.87403	Sterimol/L: 16.5427

Surface and Volume Properties
Accessible surface: 603.907	Positive charged surface: 275.452	Negative charged surface: 328.455	Volume: 326.25
Hydrophobic surface: 486.437	Hydrophilic surface: 117.47

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.