MMsINC Database Search


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MMsINC code: MMs01994019

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃S

SMILES:

Clc1cc2c(ncc(S(=O)(=O)c3ccccc3)c2N2CCOCC2)cc1

InChI:

InChI=1/C19H17ClN2O3S/c20-14-6-7-17-16(12-14)19(22-8-10-25-11-9-22)18(13-21-17)26(23,24)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.978 kcal/mol

Physical Properties
Molecular Weight: 388.875 g/mol	logS: -4.89115	SlogP: 3.5576	Reactive groups: 0

Topological Properties
Globularity: 0.217954	Sterimol/B1: 2.37793	Sterimol/B2: 4.74119	Sterimol/B3: 5.72554
Sterimol/B4: 5.99184	Sterimol/L: 13.554

Surface and Volume Properties
Accessible surface: 545.102	Positive charged surface: 285.685	Negative charged surface: 255.588	Volume: 333.5
Hydrophobic surface: 451.891	Hydrophilic surface: 93.211

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.