MMsINC Database Search


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MMsINC code: MMs00398065

Type: Tautomer
Formula: C₁₃H₁₂F₃NS

SMILES:

s1cccc1CNCc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C13H12F3NS/c14-13(15,16)11-4-1-3-10(7-11)8-17-9-12-5-2-6-18-12/h1-7,17H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6318 kcal/mol

Physical Properties
Molecular Weight: 271.306 g/mol	logS: -3.7565	SlogP: 4.901	Reactive groups: 0

Topological Properties
Globularity: 0.104029	Sterimol/B1: 2.55899	Sterimol/B2: 2.61082	Sterimol/B3: 4.61356
Sterimol/B4: 5.88428	Sterimol/L: 14.4952

Surface and Volume Properties
Accessible surface: 487.376	Positive charged surface: 210.272	Negative charged surface: 277.104	Volume: 235.75
Hydrophobic surface: 358.365	Hydrophilic surface: 129.011

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs00398064
ASINEX-ZINC04896891