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MMsINC code: MMs02950398

Type: Neutral
Formula: C₁₄H₁₉ClN₂O₄S

SMILES:

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

InChI:

InChI=1/C14H19ClN2O4S/c1-3-7-16-14(18)10-21-13-6-5-11(9-12(13)15)22(19,20)17-8-4-2/h3,5-6,9,17H,1,4,7-8,10H2,2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0822 kcal/mol

Physical Properties
Molecular Weight: 346.835 g/mol	logS: -3.20531	SlogP: 1.7093	Reactive groups: 0

Topological Properties
Globularity: 0.0517541	Sterimol/B1: 2.10787	Sterimol/B2: 3.10913	Sterimol/B3: 5.5974
Sterimol/B4: 7.39982	Sterimol/L: 19.2995

Surface and Volume Properties
Accessible surface: 613.663	Positive charged surface: 344.033	Negative charged surface: 269.63	Volume: 308.375
Hydrophobic surface: 392.748	Hydrophilic surface: 220.915

Pharmacophoric Properties
Hydrogen bond donors: 2	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.