MMsINC Database Search


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MMsINC code: MMs02673234

Type: Neutral
Formula: C₁₆H₁₃FO₃S

SMILES:

S1c2cc(F)ccc2OC(c2c1cccc2)C(OCC)=O

InChI:

InChI=1/C16H13FO3S/c1-2-19-16(18)15-11-5-3-4-6-13(11)21-14-9-10(17)7-8-12(14)20-15/h3-9,15H,2H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4725 kcal/mol

Physical Properties
Molecular Weight: 304.341 g/mol	logS: -5.43328	SlogP: 4.069	Reactive groups: 0

Topological Properties
Globularity: 0.0622808	Sterimol/B1: 2.31859	Sterimol/B2: 3.22848	Sterimol/B3: 4.20974
Sterimol/B4: 7.68905	Sterimol/L: 14.7124

Surface and Volume Properties
Accessible surface: 514.272	Positive charged surface: 272.957	Negative charged surface: 241.314	Volume: 268.5
Hydrophobic surface: 418.307	Hydrophilic surface: 95.965

Pharmacophoric Properties
Hydrogen bond donors: 0	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.