MMsINC Database Search


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

MMsINC code: MMs01130697

Type: Tautomer
Formula: C₂₂H₁₇F₂N₃OS

SMILES:

S(Cc1cc(F)cc(F)c1)c1nnc(n1-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C22H17F2N3OS/c1-28-20-9-7-16(8-10-20)21-25-26-22(27(21)19-5-3-2-4-6-19)29-14-15-11-17(23)13-18(24)12-15/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.605 kcal/mol

Physical Properties
Molecular Weight: 409.46 g/mol	logS: -8.41829	SlogP: 5.7798	Reactive groups: 0

Topological Properties
Globularity: 0.050636	Sterimol/B1: 2.93791	Sterimol/B2: 3.78053	Sterimol/B3: 3.93134
Sterimol/B4: 8.04194	Sterimol/L: 20.3406

Surface and Volume Properties
Accessible surface: 659.175	Positive charged surface: 363.297	Negative charged surface: 295.879	Volume: 366.25
Hydrophobic surface: 584.54	Hydrophilic surface: 74.635

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

search links for this molecule:

Parent related molecule:

MMs01130696
COMGENEX-ZINC04211639