MMsINC Database Search


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MMsINC code: MMs01434345

Type: Neutral
Formula: C₁₄H₁₈F₃N₃OS

SMILES:

S=C(Nc1cc(ccc1)C(F)(F)F)N1CCN(CC1)CCO

InChI:

InChI=1/C14H18F3N3OS/c15-14(16,17)11-2-1-3-12(10-11)18-13(22)20-6-4-19(5-7-20)8-9-21/h1-3,10,21H,4-9H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.236 kcal/mol

Physical Properties
Molecular Weight: 333.378 g/mol	logS: -3.67652	SlogP: 2.3236	Reactive groups: 0

Topological Properties
Globularity: 0.0519849	Sterimol/B1: 2.3875	Sterimol/B2: 2.77175	Sterimol/B3: 4.05349
Sterimol/B4: 6.09258	Sterimol/L: 16.5616

Surface and Volume Properties
Accessible surface: 541.44	Positive charged surface: 325.955	Negative charged surface: 215.486	Volume: 287
Hydrophobic surface: 333.831	Hydrophilic surface: 207.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01434346
ENAMINE-ZINC03425764