MMsINC Database Search


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MMsINC code: MMs01010363

Type: Neutral
Formula: C₁₉H₁₅ClFN₃O₂S

SMILES:

Clc1cnc(SCc2ccccc2F)nc1C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C19H15ClFN3O2S/c1-26-14-8-6-13(7-9-14)23-18(25)17-15(20)10-22-19(24-17)27-11-12-4-2-3-5-16(12)21/h2-10H,11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0686 kcal/mol

Physical Properties
Molecular Weight: 403.865 g/mol	logS: -6.88134	SlogP: 5.0887	Reactive groups: 0

Topological Properties
Globularity: 0.0311384	Sterimol/B1: 3.30108	Sterimol/B2: 3.72628	Sterimol/B3: 4.36389
Sterimol/B4: 6.89384	Sterimol/L: 21.2212

Surface and Volume Properties
Accessible surface: 654.071	Positive charged surface: 374.484	Negative charged surface: 279.587	Volume: 348.625
Hydrophobic surface: 542.495	Hydrophilic surface: 111.576

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.