MMsINC Database Search


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MMsINC code: MMs02097535

Type: Neutral
Formula: C₁₇H₁₂F₃NO₃S

SMILES:

s1c2ncccc2c(OCc2cc(ccc2)C(F)(F)F)c1C(OC)=O

InChI:

InChI=1/C17H12F3NO3S/c1-23-16(22)14-13(12-6-3-7-21-15(12)25-14)24-9-10-4-2-5-11(8-10)17(18,19)20/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5094 kcal/mol

Physical Properties
Molecular Weight: 367.347 g/mol	logS: -5.80115	SlogP: 5.2586	Reactive groups: 0

Topological Properties
Globularity: 0.0275754	Sterimol/B1: 2.09872	Sterimol/B2: 2.60568	Sterimol/B3: 3.04748
Sterimol/B4: 10.8307	Sterimol/L: 14.181

Surface and Volume Properties
Accessible surface: 563.407	Positive charged surface: 280.982	Negative charged surface: 277.93	Volume: 302
Hydrophobic surface: 399.954	Hydrophilic surface: 163.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.