MMsINC Database Search


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MMsINC code: MMs02173485

Type: Ionized
Formula: C₁₄H₁₄F₃NOS

SMILES:

s1cccc1-c1ccc(cc1)C[NH2+]CC([O-])C(F)(F)F

InChI:

InChI=1/C14H13F3NOS/c15-14(16,17)13(19)9-18-8-10-3-5-11(6-4-10)12-2-1-7-20-12/h1-7,13,18H,8-9H2/q-1/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5997 kcal/mol

Physical Properties
Molecular Weight: 301.332 g/mol	logS: -4.10189	SlogP: 3.5262	Reactive groups: 0

Topological Properties
Globularity: 0.0332215	Sterimol/B1: 2.71773	Sterimol/B2: 2.76254	Sterimol/B3: 3.54032
Sterimol/B4: 5.38251	Sterimol/L: 17.203

Surface and Volume Properties
Accessible surface: 516.518	Positive charged surface: 229.33	Negative charged surface: 287.188	Volume: 260.25
Hydrophobic surface: 365.359	Hydrophilic surface: 151.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
Chiral centers: 1

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:

MMs02173484
MAYBRIDGE-ZINC04389267