MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02229122

Type: Neutral
Formula: C₇H₁₀F₃NO₃S

SMILES:

S(CCC(NC(=O)C(F)(F)F)C(O)=O)C

InChI:

InChI=1/C7H10F3NO3S/c1-15-3-2-4(5(12)13)11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3871 kcal/mol

Physical Properties
Molecular Weight: 245.221 g/mol	logS: -2.03559	SlogP: 1.2911	Reactive groups: 0

Topological Properties
Globularity: 0.0875992	Sterimol/B1: 2.94477	Sterimol/B2: 3.24578	Sterimol/B3: 4.02367
Sterimol/B4: 5.99	Sterimol/L: 11.8136

Surface and Volume Properties
Accessible surface: 421.732	Positive charged surface: 183.138	Negative charged surface: 238.594	Volume: 187.125
Hydrophobic surface: 146.954	Hydrophilic surface: 274.778

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02229123
NCID-ZINC01568175