MMsINC Database Search


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MMsINC code: MMs00079525

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)Nc1ncccc1

InChI:

InChI=1/C17H13N3O2S/c21-16(20-15-9-3-4-10-18-15)12-6-1-2-7-13(12)19-17(22)14-8-5-11-23-14/h1-11H,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6128 kcal/mol

Physical Properties
Molecular Weight: 323.376 g/mol	logS: -4.18465	SlogP: 3.6477	Reactive groups: 0

Topological Properties
Globularity: 0.00865139	Sterimol/B1: 2.4659	Sterimol/B2: 2.55072	Sterimol/B3: 2.88832
Sterimol/B4: 10.0773	Sterimol/L: 15.7485

Surface and Volume Properties
Accessible surface: 556.243	Positive charged surface: 295.416	Negative charged surface: 260.827	Volume: 292.25
Hydrophobic surface: 481.554	Hydrophilic surface: 74.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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.