MMsINC Database Search


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MMsINC code: MMs02149882

Type: Neutral
Formula: C₁₆H₁₁ClFN₃OS₂

SMILES:

Clc1cc(NC(=O)CSc2nc(ccn2)-c2sccc2)ccc1F

InChI:

InChI=1/C16H11ClFN3OS2/c17-11-8-10(3-4-12(11)18)20-15(22)9-24-16-19-6-5-13(21-16)14-2-1-7-23-14/h1-8H,9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1831 kcal/mol

Physical Properties
Molecular Weight: 379.867 g/mol	logS: -6.95431	SlogP: 4.7284	Reactive groups: 0

Topological Properties
Globularity: 0.00897086	Sterimol/B1: 2.5107	Sterimol/B2: 2.97974	Sterimol/B3: 3.08387
Sterimol/B4: 6.83327	Sterimol/L: 20.6663

Surface and Volume Properties
Accessible surface: 604.091	Positive charged surface: 273.95	Negative charged surface: 330.141	Volume: 314.625
Hydrophobic surface: 499.556	Hydrophilic surface: 104.535

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.