MMsINC Database Search


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MMsINC code: MMs02866673

Type: Neutral
Formula: C₁₄H₁₆ClF₃N₂OS

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)CCCCC)C(F)(F)F

InChI:

InChI=1/C14H16ClF3N2OS/c1-2-3-4-5-12(21)20-13(22)19-11-8-9(14(16,17)18)6-7-10(11)15/h6-8H,2-5H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.887 kcal/mol

Physical Properties
Molecular Weight: 352.808 g/mol	logS: -6.59609	SlogP: 5.0636	Reactive groups: 0

Topological Properties
Globularity: 0.0215461	Sterimol/B1: 2.96123	Sterimol/B2: 3.26334	Sterimol/B3: 4.18997
Sterimol/B4: 5.85107	Sterimol/L: 18.1809

Surface and Volume Properties
Accessible surface: 579.118	Positive charged surface: 284.357	Negative charged surface: 294.762	Volume: 292.75
Hydrophobic surface: 349.915	Hydrophilic surface: 229.203

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.