MMsINC Database Search


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MMsINC code: MMs00052123

Type: Tautomer
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)=83.8548 kcal/mol

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

Topological Properties
Globularity: 0.197783	Sterimol/B1: 2.95028	Sterimol/B2: 3.36947	Sterimol/B3: 5.33812
Sterimol/B4: 7.28138	Sterimol/L: 13.8831

Surface and Volume Properties
Accessible surface: 513.418	Positive charged surface: 251.262	Negative charged surface: 262.156	Volume: 276.375
Hydrophobic surface: 250.122	Hydrophilic surface: 263.296

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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Parent related molecule:

MMs00052122
APOLLO-ZINC02387823