MMsINC Database Search


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MMsINC code: MMs02131456

Type: Neutral
Formula: C₁₄H₁₆ClF₃N₂S

SMILES:

Clc1ccc(cc1NC(=S)NC1CCCCC1)C(F)(F)F

InChI:

InChI=1/C14H16ClF3N2S/c15-11-7-6-9(14(16,17)18)8-12(11)20-13(21)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6281 kcal/mol

Physical Properties
Molecular Weight: 336.809 g/mol	logS: -5.90681	SlogP: 5.2894	Reactive groups: 0

Topological Properties
Globularity: 0.0760933	Sterimol/B1: 3.56045	Sterimol/B2: 4.14614	Sterimol/B3: 4.67735
Sterimol/B4: 5.37359	Sterimol/L: 14.9393

Surface and Volume Properties
Accessible surface: 529.664	Positive charged surface: 256.664	Negative charged surface: 273	Volume: 279.5
Hydrophobic surface: 362.001	Hydrophilic surface: 167.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.