MMsINC Database Search


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MMsINC code: MMs01556248

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₃S

SMILES:

S(Cc1ccccc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F

InChI:

InChI=1/C16H13F3N2O3S/c17-16(18,19)13-8-12(21(23)24)6-7-14(13)20-15(22)10-25-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.647 kcal/mol

Physical Properties
Molecular Weight: 370.351 g/mol	logS: -6.19353	SlogP: 5.0634	Reactive groups: 0

Topological Properties
Globularity: 0.0359102	Sterimol/B1: 3.40206	Sterimol/B2: 4.00142	Sterimol/B3: 4.0162
Sterimol/B4: 5.39851	Sterimol/L: 18.9579

Surface and Volume Properties
Accessible surface: 582.081	Positive charged surface: 236.824	Negative charged surface: 345.257	Volume: 301.875
Hydrophobic surface: 344.222	Hydrophilic surface: 237.859

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

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Ions/Tautomers related molecules: no related molecules available.