MMsINC Database Search


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MMsINC code: MMs01243199

Type: Neutral
Formula: C₁₄H₈F₃NOS

SMILES:

s1c2c(nc1-c1ccc(O)cc1)cc(cc2)C(F)(F)F

InChI:

InChI=1/C14H8F3NOS/c15-14(16,17)9-3-6-12-11(7-9)18-13(20-12)8-1-4-10(19)5-2-8/h1-7,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9278 kcal/mol

Physical Properties
Molecular Weight: 295.284 g/mol	logS: -5.45025	SlogP: 4.9992	Reactive groups: 0

Topological Properties
Globularity: 0.00761597	Sterimol/B1: 2.13544	Sterimol/B2: 2.90754	Sterimol/B3: 3.21777
Sterimol/B4: 5.12092	Sterimol/L: 15.6699

Surface and Volume Properties
Accessible surface: 471.773	Positive charged surface: 192.663	Negative charged surface: 279.109	Volume: 236.875
Hydrophobic surface: 291.525	Hydrophilic surface: 180.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.