MMsINC Database Search


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MMsINC code: MMs01130695

Type: Tautomer
Formula: C₂₂H₁₇F₂N₃OS

SMILES:

S(Cc1cc(F)ccc1F)c1nnc(n1-c1ccccc1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.641 kcal/mol

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

Topological Properties
Globularity: 0.0506831	Sterimol/B1: 2.93769	Sterimol/B2: 3.75687	Sterimol/B3: 3.82166
Sterimol/B4: 8.04266	Sterimol/L: 20.3401

Surface and Volume Properties
Accessible surface: 651.533	Positive charged surface: 362.644	Negative charged surface: 288.889	Volume: 368.875
Hydrophobic surface: 576.776	Hydrophilic surface: 74.757

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

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Parent related molecule:

MMs01130694
COMGENEX-ZINC04211638