MMsINC Database Search


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MMsINC code: MMs00202514

Type: Neutral
Formula: C₂₂H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1cc(O)ccc1)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H17N3O2S/c26-17-10-6-9-16(13-17)23-20(27)14-28-22-18-11-4-5-12-19(18)24-21(25-22)15-7-2-1-3-8-15/h1-13,26H,14H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.162 kcal/mol

Physical Properties
Molecular Weight: 387.463 g/mol	logS: -7.78722	SlogP: 4.7332	Reactive groups: 0

Topological Properties
Globularity: 0.00980882	Sterimol/B1: 2.5561	Sterimol/B2: 2.62197	Sterimol/B3: 3.15081
Sterimol/B4: 11.6266	Sterimol/L: 17.578

Surface and Volume Properties
Accessible surface: 657.398	Positive charged surface: 348.823	Negative charged surface: 297.504	Volume: 359.75
Hydrophobic surface: 505.973	Hydrophilic surface: 151.425

Pharmacophoric Properties
Hydrogen bond donors: 2	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.