MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01650040

Type: Tautomer
Formula: C₁₅H₁₁F₂N₃O₃S

SMILES:

S(=O)(=O)(C(F)F)c1ccc(cc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11F2N3O3S/c16-14(17)24(22,23)10-7-5-9(6-8-10)13(21)20-15-18-11-3-1-2-4-12(11)19-15/h1-8,14H,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4424 kcal/mol

Physical Properties
Molecular Weight: 351.333 g/mol	logS: -4.60087	SlogP: 3.2314	Reactive groups: 0

Topological Properties
Globularity: 0.0186313	Sterimol/B1: 3.11165	Sterimol/B2: 3.24273	Sterimol/B3: 3.25983
Sterimol/B4: 4.73844	Sterimol/L: 18.2291

Surface and Volume Properties
Accessible surface: 547.489	Positive charged surface: 245.292	Negative charged surface: 302.197	Volume: 278.75
Hydrophobic surface: 316.811	Hydrophilic surface: 230.678

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01650039
ENAMINE-ZINC06025896