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MMsINC code: MMs02583061

Type: Neutral
Formula: C₁₃H₁₃F₂N₂S+

SMILES:

S(C(F)F)c1ccc(cc1)-c1[nH+]c2n(c1)CCC2

InChI:

InChI=1/C13H12F2N2S/c14-13(15)18-10-5-3-9(4-6-10)11-8-17-7-1-2-12(17)16-11/h3-6,8,13H,1-2,7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5013 kcal/mol

Physical Properties
Molecular Weight: 267.323 g/mol	logS: -3.57663	SlogP: 3.91637	Reactive groups: 0

Topological Properties
Globularity: 0.0363944	Sterimol/B1: 2.15425	Sterimol/B2: 2.81367	Sterimol/B3: 4.07555
Sterimol/B4: 4.79664	Sterimol/L: 15.7796

Surface and Volume Properties
Accessible surface: 474.308	Positive charged surface: 300.89	Negative charged surface: 173.417	Volume: 238.5
Hydrophobic surface: 300.672	Hydrophilic surface: 173.636

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs02583062
OTAVA-ZINC04160091