MMsINC Database Search


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MMsINC code: MMs00896946

Type: Neutral
Formula: C₂₁H₁₅ClFN₃S

SMILES:

Clc1ccccc1CSc1nc(Nc2ccc(F)cc2)c2c(n1)cccc2

InChI:

InChI=1/C21H15ClFN3S/c22-18-7-3-1-5-14(18)13-27-21-25-19-8-4-2-6-17(19)20(26-21)24-16-11-9-15(23)10-12-16/h1-12H,13H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1923 kcal/mol

Physical Properties
Molecular Weight: 395.889 g/mol	logS: -8.48631	SlogP: 6.7246	Reactive groups: 0

Topological Properties
Globularity: 0.0564441	Sterimol/B1: 2.4318	Sterimol/B2: 5.98847	Sterimol/B3: 6.09536
Sterimol/B4: 8.21406	Sterimol/L: 16.0762

Surface and Volume Properties
Accessible surface: 642.284	Positive charged surface: 305.328	Negative charged surface: 331.286	Volume: 351.5
Hydrophobic surface: 571.286	Hydrophilic surface: 70.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.