MMsINC Database Search


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MMsINC code: MMs00678984

Type: Neutral
Formula: C₁₉H₁₆ClFN₂OS

SMILES:

Clc1ccc(cc1)-c1nc(sc1CCC)NC(=O)c1ccc(F)cc1

InChI:

InChI=1/C19H16ClFN2OS/c1-2-3-16-17(12-4-8-14(20)9-5-12)22-19(25-16)23-18(24)13-6-10-15(21)11-7-13/h4-11H,2-3H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7751 kcal/mol

Physical Properties
Molecular Weight: 374.867 g/mol	logS: -7.28107	SlogP: 5.80737	Reactive groups: 0

Topological Properties
Globularity: 0.0351886	Sterimol/B1: 2.34984	Sterimol/B2: 2.47437	Sterimol/B3: 4.08866
Sterimol/B4: 9.12523	Sterimol/L: 17.1478

Surface and Volume Properties
Accessible surface: 617.622	Positive charged surface: 300.169	Negative charged surface: 317.454	Volume: 333
Hydrophobic surface: 539.048	Hydrophilic surface: 78.574

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.