MMsINC Database Search


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MMsINC code: MMs00059203

Type: Neutral
Formula: C₆H₈F₃NO₃S

SMILES:

SCC(NC(=O)C(F)(F)F)C(OC)=O

InChI:

InChI=1/C6H8F3NO3S/c1-13-4(11)3(2-14)10-5(12)6(7,8)9/h3,14H,2H2,1H3,(H,10,12)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.624 kcal/mol

Physical Properties
Molecular Weight: 231.194 g/mol	logS: -2.24273	SlogP: 0.5562	Reactive groups: 1

Topological Properties
Globularity: 0.0800025	Sterimol/B1: 2.98957	Sterimol/B2: 3.06823	Sterimol/B3: 3.36404
Sterimol/B4: 5.67784	Sterimol/L: 12.1786

Surface and Volume Properties
Accessible surface: 387.61	Positive charged surface: 201.422	Negative charged surface: 186.189	Volume: 167.5
Hydrophobic surface: 171.397	Hydrophilic surface: 216.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.