MMsINC Database Search


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MMsINC code: MMs02192290

Type: Neutral
Formula: C₁₅H₁₁N₃O₂S₂

SMILES:

s1cccc1C(=O)Nc1nc(NC(=O)c2sccc2)ccc1

InChI:

InChI=1/C15H11N3O2S2/c19-14(10-4-2-8-21-10)17-12-6-1-7-13(16-12)18-15(20)11-5-3-9-22-11/h1-9H,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2155 kcal/mol

Physical Properties
Molecular Weight: 329.404 g/mol	logS: -4.30258	SlogP: 3.7092	Reactive groups: 0

Topological Properties
Globularity: 0.0021346	Sterimol/B1: 2.19842	Sterimol/B2: 2.46362	Sterimol/B3: 2.56532
Sterimol/B4: 9.2769	Sterimol/L: 16.8429

Surface and Volume Properties
Accessible surface: 547.193	Positive charged surface: 252.262	Negative charged surface: 294.931	Volume: 283.125
Hydrophobic surface: 456.424	Hydrophilic surface: 90.769

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.