MMsINC Database Search


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MMsINC code: MMs00652436

Type: Neutral
Formula: C₂₂H₁₇N₃O₂S

SMILES:

S(CC(=O)N\N=C\c1c2c(ccc1O)cccc2)c1nc2c(cc1)cccc2

InChI:

InChI=1/C22H17N3O2S/c26-20-11-9-15-5-1-3-7-17(15)18(20)13-23-25-21(27)14-28-22-12-10-16-6-2-4-8-19(16)24-22/h1-13,26H,14H2,(H,25,27)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.676 kcal/mol

Physical Properties
Molecular Weight: 387.463 g/mol	logS: -7.00172	SlogP: 4.336	Reactive groups: 0

Topological Properties
Globularity: 0.00154449	Sterimol/B1: 2.35175	Sterimol/B2: 2.39813	Sterimol/B3: 3.022
Sterimol/B4: 7.07374	Sterimol/L: 20.8585

Surface and Volume Properties
Accessible surface: 665.752	Positive charged surface: 359.147	Negative charged surface: 289.997	Volume: 364.25
Hydrophobic surface: 506.7	Hydrophilic surface: 159.052

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.