MMsINC Database Search


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MMsINC code: MMs02132307

Type: Neutral
Formula: C₁₁H₁₁F₃N₂S

SMILES:

S1CCCN=C1Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C11H11F3N2S/c12-11(13,14)8-2-4-9(5-3-8)16-10-15-6-1-7-17-10/h2-5H,1,6-7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2625 kcal/mol

Physical Properties
Molecular Weight: 260.283 g/mol	logS: -4.13674	SlogP: 3.9217	Reactive groups: 0

Topological Properties
Globularity: 0.0578975	Sterimol/B1: 2.23063	Sterimol/B2: 2.86721	Sterimol/B3: 4.01013
Sterimol/B4: 5.02418	Sterimol/L: 13.4639

Surface and Volume Properties
Accessible surface: 437.792	Positive charged surface: 238.728	Negative charged surface: 199.064	Volume: 215.25
Hydrophobic surface: 269.508	Hydrophilic surface: 168.284

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

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Ions/Tautomers related molecules: no related molecules available.