MMsINC Database Search


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MMsINC code: MMs01952531

Type: Neutral
Formula: C₁₇H₁₅ClFN₃O₃S

SMILES:

Clc1ccc(cc1)-c1nc(on1)CN(S(=O)(=O)C)Cc1ccccc1F

InChI:

InChI=1/C17H15ClFN3O3S/c1-26(23,24)22(10-13-4-2-3-5-15(13)19)11-16-20-17(21-25-16)12-6-8-14(18)9-7-12/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6459 kcal/mol

Physical Properties
Molecular Weight: 395.842 g/mol	logS: -5.8385	SlogP: 4.0237	Reactive groups: 0

Topological Properties
Globularity: 0.0582617	Sterimol/B1: 2.5531	Sterimol/B2: 2.62536	Sterimol/B3: 4.33951
Sterimol/B4: 9.17599	Sterimol/L: 17.2411

Surface and Volume Properties
Accessible surface: 600.073	Positive charged surface: 271.809	Negative charged surface: 328.264	Volume: 330.25
Hydrophobic surface: 494.695	Hydrophilic surface: 105.378

Pharmacophoric Properties
Hydrogen bond donors: 0	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.