MMsINC Database Search


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MMsINC code: MMs01334213

Type: Neutral
Formula: C₁₈H₁₆Cl₂FN₃OS

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(=S)N1CCN(CC1)c1ccccc1F

InChI:

InChI=1/C18H16Cl2FN3OS/c19-12-5-6-13(14(20)11-12)17(25)22-18(26)24-9-7-23(8-10-24)16-4-2-1-3-15(16)21/h1-6,11H,7-10H2,(H,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.274 kcal/mol

Physical Properties
Molecular Weight: 412.316 g/mol	logS: -6.7596	SlogP: 3.9694	Reactive groups: 0

Topological Properties
Globularity: 0.0620949	Sterimol/B1: 2.50208	Sterimol/B2: 3.59281	Sterimol/B3: 5.48122
Sterimol/B4: 6.96672	Sterimol/L: 18.3156

Surface and Volume Properties
Accessible surface: 621.874	Positive charged surface: 287.85	Negative charged surface: 334.023	Volume: 345.125
Hydrophobic surface: 531.725	Hydrophilic surface: 90.149

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.