MMsINC Database Search


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MMsINC code: MMs00523570

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S

SMILES:

S1c2c(N(CC(=O)Nc3c4ncccc4ccc3)C1=O)cccc2

InChI:

InChI=1/C18H13N3O2S/c22-16(11-21-14-8-1-2-9-15(14)24-18(21)23)20-13-7-3-5-12-6-4-10-19-17(12)13/h1-10H,11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0524 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -4.69644	SlogP: 3.9056	Reactive groups: 0

Topological Properties
Globularity: 0.0657939	Sterimol/B1: 2.39071	Sterimol/B2: 3.62131	Sterimol/B3: 5.78792
Sterimol/B4: 5.85074	Sterimol/L: 16.4772

Surface and Volume Properties
Accessible surface: 553.035	Positive charged surface: 295.44	Negative charged surface: 252.472	Volume: 299.75
Hydrophobic surface: 408.322	Hydrophilic surface: 144.713

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.