MMsINC Database Search


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MMsINC code: MMs01465242

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O₄S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)Nc1ccc(OC(F)(F)F)cc1)=O

InChI:

InChI=1/C17H11F3N2O4S/c18-17(19,20)26-12-4-2-11(3-5-12)22-15(23)8-25-16(24)10-1-6-13-14(7-10)27-9-21-13/h1-7,9H,8H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.844 kcal/mol

Physical Properties
Molecular Weight: 396.345 g/mol	logS: -5.63748	SlogP: 4.4103	Reactive groups: 0

Topological Properties
Globularity: 0.0114667	Sterimol/B1: 2.11628	Sterimol/B2: 3.67221	Sterimol/B3: 4.00525
Sterimol/B4: 4.82681	Sterimol/L: 21.438

Surface and Volume Properties
Accessible surface: 613.174	Positive charged surface: 287.185	Negative charged surface: 325.988	Volume: 312.375
Hydrophobic surface: 354.964	Hydrophilic surface: 258.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.