MMsINC Database Search


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MMsINC code: MMs00607399

Type: Neutral
Formula: C₁₄H₁₆ClF₃N₂S

SMILES:

Clc1ccc(NC(=S)NC2CCCCC2)cc1C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.79 kcal/mol

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

Topological Properties
Globularity: 0.0696924	Sterimol/B1: 3.05361	Sterimol/B2: 3.32945	Sterimol/B3: 4.27523
Sterimol/B4: 5.45234	Sterimol/L: 16.0218

Surface and Volume Properties
Accessible surface: 528.847	Positive charged surface: 267.865	Negative charged surface: 260.982	Volume: 281.625
Hydrophobic surface: 355.334	Hydrophilic surface: 173.513

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.