MMsINC Database Search


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MMsINC code: MMs02941251

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCOCC1

InChI:

InChI=1/C16H23ClN2O5S/c1-12(2)10-18-25(21,22)13-3-4-15(14(17)9-13)24-11-16(20)19-5-7-23-8-6-19/h3-4,9,12,18H,5-8,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1992 kcal/mol

Physical Properties
Molecular Weight: 390.888 g/mol	logS: -3.09634	SlogP: 1.5119	Reactive groups: 0

Topological Properties
Globularity: 0.0694448	Sterimol/B1: 2.1544	Sterimol/B2: 4.77765	Sterimol/B3: 5.26742
Sterimol/B4: 7.24581	Sterimol/L: 18.8533

Surface and Volume Properties
Accessible surface: 641.659	Positive charged surface: 402.412	Negative charged surface: 239.247	Volume: 343.5
Hydrophobic surface: 473.629	Hydrophilic surface: 168.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.