MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01053296

Type: Neutral
Formula: C₂₀H₁₄ClF₂N₃S

SMILES:

Clc1cccc(F)c1Cn1c2ncccc2nc1SCc1ccc(F)cc1

InChI:

InChI=1/C20H14ClF2N3S/c21-16-3-1-4-17(23)15(16)11-26-19-18(5-2-10-24-19)25-20(26)27-12-13-6-8-14(22)9-7-13/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8669 kcal/mol

Physical Properties
Molecular Weight: 401.868 g/mol	logS: -8.1607	SlogP: 6.2363	Reactive groups: 0

Topological Properties
Globularity: 0.0808195	Sterimol/B1: 2.33576	Sterimol/B2: 2.60419	Sterimol/B3: 4.60246
Sterimol/B4: 9.81846	Sterimol/L: 16.0814

Surface and Volume Properties
Accessible surface: 609.08	Positive charged surface: 332.057	Negative charged surface: 277.023	Volume: 346.375
Hydrophobic surface: 555.183	Hydrophilic surface: 53.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.