MMsINC Database Search


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MMsINC code: MMs01310115

Type: Neutral
Formula: C₄H₆F₃NO₂S

SMILES:

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

InChI:

InChI=1/C4H6F3NO2S/c5-4(6,7)11-1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7929 kcal/mol

Physical Properties
Molecular Weight: 189.157 g/mol	logS: -1.40857	SlogP: 1.0712	Reactive groups: 0

Topological Properties
Globularity: 0.102945	Sterimol/B1: 2.79818	Sterimol/B2: 3.11543	Sterimol/B3: 3.21123
Sterimol/B4: 3.97832	Sterimol/L: 10.3455

Surface and Volume Properties
Accessible surface: 330.587	Positive charged surface: 135.33	Negative charged surface: 195.256	Volume: 133
Hydrophobic surface: 41.4616	Hydrophilic surface: 289.1254

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.