MMsINC Database Search


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MMsINC code: MMs01327544

Type: Neutral
Formula: C₂₂H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1Oc1ccccc1)c1ncnc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.365 kcal/mol

Physical Properties
Molecular Weight: 387.463 g/mol	logS: -7.24622	SlogP: 5.1529	Reactive groups: 0

Topological Properties
Globularity: 0.0295324	Sterimol/B1: 2.75919	Sterimol/B2: 3.38214	Sterimol/B3: 3.7467
Sterimol/B4: 8.24324	Sterimol/L: 20.4218

Surface and Volume Properties
Accessible surface: 661.75	Positive charged surface: 389.464	Negative charged surface: 266.706	Volume: 360.625
Hydrophobic surface: 529.036	Hydrophilic surface: 132.714

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