MMsINC Database Search


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MMsINC code: MMs01053826

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccc1)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C15H14N4O2S/c1-12-4-2-5-15(17-12)18-22(20,21)14-8-6-13(7-9-14)19-11-3-10-16-19/h2-11H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7892 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -2.56714	SlogP: 2.37652	Reactive groups: 0

Topological Properties
Globularity: 0.11182	Sterimol/B1: 2.31445	Sterimol/B2: 3.17736	Sterimol/B3: 4.94807
Sterimol/B4: 8.17693	Sterimol/L: 14.4775

Surface and Volume Properties
Accessible surface: 523.947	Positive charged surface: 270.305	Negative charged surface: 253.642	Volume: 280.625
Hydrophobic surface: 397.532	Hydrophilic surface: 126.415

Pharmacophoric Properties
Hydrogen bond donors: 1	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.