MMsINC Database Search


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MMsINC code: MMs01256672

Type: Neutral
Formula: C₂₂H₁₆FN₃O₃S

SMILES:

s1cc(c2c1ncnc2OCC(=O)Nc1ccc(cc1)C(=O)C)-c1ccc(F)cc1

InChI:

InChI=1/C22H16FN3O3S/c1-13(27)14-4-8-17(9-5-14)26-19(28)10-29-21-20-18(11-30-22(20)25-12-24-21)15-2-6-16(23)7-3-15/h2-9,11-12H,10H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.512 kcal/mol

Physical Properties
Molecular Weight: 421.452 g/mol	logS: -7.94437	SlogP: 4.7175	Reactive groups: 0

Topological Properties
Globularity: 0.0284396	Sterimol/B1: 2.52397	Sterimol/B2: 3.58601	Sterimol/B3: 4.43326
Sterimol/B4: 7.11553	Sterimol/L: 18.1778

Surface and Volume Properties
Accessible surface: 635.661	Positive charged surface: 350.746	Negative charged surface: 280.189	Volume: 370
Hydrophobic surface: 497.704	Hydrophilic surface: 137.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.