MMsINC Database Search


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MMsINC code: MMs00667225

Type: Neutral
Formula: C₁₉H₁₉ClFN₃OS

SMILES:

Clc1cc(F)ccc1C(=O)NC(=S)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C19H19ClFN3OS/c20-15-12-13(21)8-9-14(15)18(25)23-19(26)22-16-6-2-3-7-17(16)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11H2,(H2,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.406 kcal/mol

Physical Properties
Molecular Weight: 391.898 g/mol	logS: -6.52919	SlogP: 4.5962	Reactive groups: 0

Topological Properties
Globularity: 0.0659092	Sterimol/B1: 2.5574	Sterimol/B2: 3.0668	Sterimol/B3: 4.42437
Sterimol/B4: 9.24903	Sterimol/L: 15.9001

Surface and Volume Properties
Accessible surface: 619.528	Positive charged surface: 346.082	Negative charged surface: 273.446	Volume: 347.125
Hydrophobic surface: 524.801	Hydrophilic surface: 94.727

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.