MMsINC Database Search


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MMsINC code: MMs02687557

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O₂S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C13H11F3N2O2S/c14-13(15,16)10-4-3-6-12(8-10)21(19,20)18-9-11-5-1-2-7-17-11/h1-8,18H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4279 kcal/mol

Physical Properties
Molecular Weight: 316.303 g/mol	logS: -2.94209	SlogP: 3.1568	Reactive groups: 0

Topological Properties
Globularity: 0.132115	Sterimol/B1: 2.50427	Sterimol/B2: 3.84139	Sterimol/B3: 5.67903
Sterimol/B4: 5.85223	Sterimol/L: 14.3478

Surface and Volume Properties
Accessible surface: 503.684	Positive charged surface: 218.705	Negative charged surface: 284.979	Volume: 251.375
Hydrophobic surface: 304.678	Hydrophilic surface: 199.006

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

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Ions/Tautomers related molecules: no related molecules available.