MMsINC Database Search


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MMsINC code: MMs00052122

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₂S

SMILES:

S(c1ccc(N)cc1\C=C\C(O)=O)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C15H11F3N2O2S/c16-15(17,18)10-2-5-13(20-8-10)23-12-4-3-11(19)7-9(12)1-6-14(21)22/h1-8H,19H2,(H,21,22)/b6-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4587 kcal/mol

Physical Properties
Molecular Weight: 340.325 g/mol	logS: -4.53591	SlogP: 4.2431	Reactive groups: 0

Topological Properties
Globularity: 0.174113	Sterimol/B1: 2.45174	Sterimol/B2: 4.247	Sterimol/B3: 4.54889
Sterimol/B4: 9.32824	Sterimol/L: 13.6549

Surface and Volume Properties
Accessible surface: 538.375	Positive charged surface: 248.977	Negative charged surface: 289.398	Volume: 278.125
Hydrophobic surface: 236.008	Hydrophilic surface: 302.367

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00052123
APOLLO-ZINC02387823