MMsINC Database Search


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MMsINC code: MMs00863531

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(cc2)-c2oc3c(n2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1903 kcal/mol

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

Topological Properties
Globularity: 0.0980457	Sterimol/B1: 3.18529	Sterimol/B2: 4.70641	Sterimol/B3: 4.84853
Sterimol/B4: 5.93794	Sterimol/L: 16.218

Surface and Volume Properties
Accessible surface: 603.876	Positive charged surface: 282.568	Negative charged surface: 321.308	Volume: 326.5
Hydrophobic surface: 482.415	Hydrophilic surface: 121.461

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.