MMsINC Database Search


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MMsINC code: MMs00528887

Type: Neutral
Formula: C₁₆H₁₃F₃O₅S

SMILES:

S1\C(\OC(c2ccccc2)=C1C(OCC)=O)=C(\C(OC)=O)/C(F)(F)F

InChI:

InChI=1/C16H13F3O5S/c1-3-23-14(21)12-11(9-7-5-4-6-8-9)24-15(25-12)10(13(20)22-2)16(17,18)19/h4-8H,3H2,1-2H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0476 kcal/mol

Physical Properties
Molecular Weight: 374.335 g/mol	logS: -5.7449	SlogP: 4.0485	Reactive groups: 0

Topological Properties
Globularity: 0.0448414	Sterimol/B1: 1.969	Sterimol/B2: 2.9629	Sterimol/B3: 3.34463
Sterimol/B4: 10.719	Sterimol/L: 14.8248

Surface and Volume Properties
Accessible surface: 593.384	Positive charged surface: 340.652	Negative charged surface: 252.732	Volume: 302.25
Hydrophobic surface: 394.128	Hydrophilic surface: 199.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.