MMsINC Database Search


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MMsINC code: MMs01952646

Type: Neutral
Formula: C₂₀H₁₄ClFN₂O₂S

SMILES:

Clc1ccc(N2C(c3ccsc3)C(=O)N(CC2=O)c2ccccc2F)cc1

InChI:

InChI=1/C20H14ClFN2O2S/c21-14-5-7-15(8-6-14)24-18(25)11-23(17-4-2-1-3-16(17)22)20(26)19(24)13-9-10-27-12-13/h1-10,12,19H,11H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.807 kcal/mol

Physical Properties
Molecular Weight: 400.861 g/mol	logS: -5.97118	SlogP: 4.7572	Reactive groups: 0

Topological Properties
Globularity: 0.109161	Sterimol/B1: 2.80969	Sterimol/B2: 3.13482	Sterimol/B3: 4.39977
Sterimol/B4: 7.9148	Sterimol/L: 17.2662

Surface and Volume Properties
Accessible surface: 596.993	Positive charged surface: 251.095	Negative charged surface: 345.898	Volume: 343.125
Hydrophobic surface: 536.084	Hydrophilic surface: 60.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.