MMsINC Database Search


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MMsINC code: MMs00324122

Type: Neutral
Formula: C₁₄H₉F₃OS

SMILES:

s1cccc1C(=O)\C=C\c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C14H9F3OS/c15-14(16,17)11-6-3-10(4-7-11)5-8-12(18)13-2-1-9-19-13/h1-9H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0182 kcal/mol

Physical Properties
Molecular Weight: 282.285 g/mol	logS: -4.82673	SlogP: 4.9745	Reactive groups: 1

Topological Properties
Globularity: 0.00588985	Sterimol/B1: 2.18524	Sterimol/B2: 2.81571	Sterimol/B3: 3.62922
Sterimol/B4: 4.58781	Sterimol/L: 16.0166

Surface and Volume Properties
Accessible surface: 475.488	Positive charged surface: 155.75	Negative charged surface: 319.738	Volume: 233.125
Hydrophobic surface: 336.405	Hydrophilic surface: 139.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.