MMsINC Database Search


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MMsINC code: MMs00587336

Type: Neutral
Formula: C₁₆H₁₁ClFN₃OS

SMILES:

Clc1cc(NC(=O)c2sc(nc2-c2ccccc2)N)ccc1F

InChI:

InChI=1/C16H11ClFN3OS/c17-11-8-10(6-7-12(11)18)20-15(22)14-13(21-16(19)23-14)9-4-2-1-3-5-9/h1-8H,(H2,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8592 kcal/mol

Physical Properties
Molecular Weight: 347.801 g/mol	logS: -6.12449	SlogP: 4.4371	Reactive groups: 0

Topological Properties
Globularity: 0.0622023	Sterimol/B1: 2.55093	Sterimol/B2: 2.96552	Sterimol/B3: 3.52063
Sterimol/B4: 9.58199	Sterimol/L: 14.4646

Surface and Volume Properties
Accessible surface: 559.137	Positive charged surface: 264.106	Negative charged surface: 295.032	Volume: 290
Hydrophobic surface: 447.598	Hydrophilic surface: 111.539

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.