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MMsINC code: MMs01006075

Type: Neutral
Formula: C₂₀H₁₆ClFN₄OS

SMILES:

Clc1cc(NC(=O)CCc2nc3cccnc3n2Cc2sccc2)ccc1F

InChI:

InChI=1/C20H16ClFN4OS/c21-15-11-13(5-6-16(15)22)24-19(27)8-7-18-25-17-4-1-9-23-20(17)26(18)12-14-3-2-10-28-14/h1-6,9-11H,7-8,12H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.484 kcal/mol

Physical Properties
Molecular Weight: 414.892 g/mol	logS: -6.02655	SlogP: 5.17127	Reactive groups: 0

Topological Properties
Globularity: 0.0390746	Sterimol/B1: 2.34381	Sterimol/B2: 3.03825	Sterimol/B3: 3.90909
Sterimol/B4: 9.41405	Sterimol/L: 18.4506

Surface and Volume Properties
Accessible surface: 652.43	Positive charged surface: 341.367	Negative charged surface: 311.062	Volume: 360.5
Hydrophobic surface: 576.872	Hydrophilic surface: 75.558

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.