MMsINC Database Search


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MMsINC code: MMs01402648

Type: Neutral
Formula: C₂₀H₁₇FN₂OS

SMILES:

S=C(Nc1cc(F)ccc1C)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C20H17FN2OS/c1-14-7-8-15(21)13-19(14)23-20(25)22-16-9-11-18(12-10-16)24-17-5-3-2-4-6-17/h2-13H,1H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.056 kcal/mol

Physical Properties
Molecular Weight: 352.433 g/mol	logS: -6.70685	SlogP: 5.73532	Reactive groups: 0

Topological Properties
Globularity: 0.0399269	Sterimol/B1: 2.52013	Sterimol/B2: 3.53484	Sterimol/B3: 4.00336
Sterimol/B4: 6.86372	Sterimol/L: 18.3338

Surface and Volume Properties
Accessible surface: 602.61	Positive charged surface: 323.444	Negative charged surface: 279.166	Volume: 328.25
Hydrophobic surface: 529.854	Hydrophilic surface: 72.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.