MMsINC Database Search


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MMsINC code: MMs00164400

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C18H18ClFN2O3S/c19-14-1-7-17(8-2-14)26(24,25)22-11-9-13(10-12-22)18(23)21-16-5-3-15(20)4-6-16/h1-8,13H,9-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.526 kcal/mol

Physical Properties
Molecular Weight: 396.87 g/mol	logS: -4.633	SlogP: 3.5185	Reactive groups: 0

Topological Properties
Globularity: 0.0475482	Sterimol/B1: 3.38898	Sterimol/B2: 3.71814	Sterimol/B3: 4.02487
Sterimol/B4: 4.62022	Sterimol/L: 20.4552

Surface and Volume Properties
Accessible surface: 618.141	Positive charged surface: 308.807	Negative charged surface: 309.334	Volume: 337.75
Hydrophobic surface: 531.468	Hydrophilic surface: 86.673

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.