MMsINC Database Search


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MMsINC code: MMs00897776

Type: Neutral
Formula: C₁₈H₂₀ClNO₄S

SMILES:

Clc1cc(ccc1)CS(=O)(=O)CCC(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C18H20ClNO4S/c1-24-17-7-3-4-14(11-17)12-20-18(21)8-9-25(22,23)13-15-5-2-6-16(19)10-15/h2-7,10-11H,8-9,12-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1852 kcal/mol

Physical Properties
Molecular Weight: 381.88 g/mol	logS: -4.07667	SlogP: 3.5027	Reactive groups: 0

Topological Properties
Globularity: 0.0371383	Sterimol/B1: 2.45244	Sterimol/B2: 3.89392	Sterimol/B3: 4.15072
Sterimol/B4: 6.18319	Sterimol/L: 20.9029

Surface and Volume Properties
Accessible surface: 664.962	Positive charged surface: 381.485	Negative charged surface: 283.477	Volume: 342.375
Hydrophobic surface: 550.327	Hydrophilic surface: 114.635

Pharmacophoric Properties
Hydrogen bond donors: 1	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.