MMsINC Database Search


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

MMsINC code: MMs01714097

Type: Neutral
Formula: C₁₄H₁₁ClF₂N₂S

SMILES:

Clc1cc(NC(=S)Nc2cc(F)ccc2F)ccc1C

InChI:

InChI=1/C14H11ClF2N2S/c1-8-2-4-10(7-11(8)15)18-14(20)19-13-6-9(16)3-5-12(13)17/h2-7H,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.52 kcal/mol

Physical Properties
Molecular Weight: 312.771 g/mol	logS: -5.95341	SlogP: 4.73552	Reactive groups: 0

Topological Properties
Globularity: 0.0611577	Sterimol/B1: 2.7753	Sterimol/B2: 2.9766	Sterimol/B3: 3.96995
Sterimol/B4: 4.74596	Sterimol/L: 15.357

Surface and Volume Properties
Accessible surface: 502.802	Positive charged surface: 225.028	Negative charged surface: 277.774	Volume: 261.25
Hydrophobic surface: 422.869	Hydrophilic surface: 79.933

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.