MMsINC Database Search


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MMsINC code: MMs02656204

Type: Neutral
Formula: C₁₅H₁₃ClFN₃OS

SMILES:

Clc1cc(NC(=O)N2CCSC2c2cccnc2)ccc1F

InChI:

InChI=1/C15H13ClFN3OS/c16-12-8-11(3-4-13(12)17)19-15(21)20-6-7-22-14(20)10-2-1-5-18-9-10/h1-5,8-9,14H,6-7H2,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1009 kcal/mol

Physical Properties
Molecular Weight: 337.806 g/mol	logS: -3.88268	SlogP: 4.2491	Reactive groups: 0

Topological Properties
Globularity: 0.147038	Sterimol/B1: 2.45424	Sterimol/B2: 3.79119	Sterimol/B3: 4.58176
Sterimol/B4: 8.24727	Sterimol/L: 13.5561

Surface and Volume Properties
Accessible surface: 539.826	Positive charged surface: 290.124	Negative charged surface: 249.701	Volume: 290.25
Hydrophobic surface: 459.044	Hydrophilic surface: 80.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.