MMsINC Database Search


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MMsINC code: MMs01590221

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S

SMILES:

Clc1ccccc1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C16H17ClN2O3S/c17-15-3-1-2-4-16(15)23(20,21)18-13-5-7-14(8-6-13)19-9-11-22-12-10-19/h1-8,18H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.319 kcal/mol

Physical Properties
Molecular Weight: 352.842 g/mol	logS: -3.9999	SlogP: 2.9774	Reactive groups: 0

Topological Properties
Globularity: 0.142989	Sterimol/B1: 2.49907	Sterimol/B2: 4.1202	Sterimol/B3: 4.47931
Sterimol/B4: 6.81701	Sterimol/L: 13.9973

Surface and Volume Properties
Accessible surface: 541.281	Positive charged surface: 323.111	Negative charged surface: 218.171	Volume: 305.5
Hydrophobic surface: 441.445	Hydrophilic surface: 99.836

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.