MMsINC Database Search


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MMsINC code: MMs02274307

Type: Neutral
Formula: C₆H₁₀F₃NO₂S

SMILES:

S(CCC(N)C(O)=O)CC(F)(F)F

InChI:

InChI=1/C6H10F3NO2S/c7-6(8,9)3-13-2-1-4(10)5(11)12/h4H,1-3,10H2,(H,11,12)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4868 kcal/mol

Physical Properties
Molecular Weight: 217.211 g/mol	logS: -1.55438	SlogP: 1.5038	Reactive groups: 0

Topological Properties
Globularity: 0.0618892	Sterimol/B1: 2.84202	Sterimol/B2: 2.93815	Sterimol/B3: 3.20959
Sterimol/B4: 4.10601	Sterimol/L: 12.9882

Surface and Volume Properties
Accessible surface: 395.72	Positive charged surface: 203.803	Negative charged surface: 191.917	Volume: 168.875
Hydrophobic surface: 114.215	Hydrophilic surface: 281.505

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.