MMsINC Database Search


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MMsINC code: MMs01628775

Type: Neutral
Formula: C₁₈H₂₀ClFN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)NCc1ccccc1F

InChI:

InChI=1/C18H20ClFN2O3S/c1-3-22(4-2)26(24,25)14-9-10-16(19)15(11-14)18(23)21-12-13-7-5-6-8-17(13)20/h5-11H,3-4,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4954 kcal/mol

Physical Properties
Molecular Weight: 398.886 g/mol	logS: -4.89616	SlogP: 3.706	Reactive groups: 0

Topological Properties
Globularity: 0.10052	Sterimol/B1: 2.22605	Sterimol/B2: 3.32575	Sterimol/B3: 5.68763
Sterimol/B4: 8.53689	Sterimol/L: 15.4305

Surface and Volume Properties
Accessible surface: 624.203	Positive charged surface: 322.961	Negative charged surface: 301.242	Volume: 348.5
Hydrophobic surface: 500.658	Hydrophilic surface: 123.545

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.