MMsINC Database Search


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MMsINC code: MMs00304895

Type: Neutral
Formula: C₁₅H₁₅N₅OS₂

SMILES:

s1c(-c2nc(sc2)Nc2nccc(c2)C)c(nc1NC(=O)C)C

InChI:

InChI=1/C15H15N5OS2/c1-8-4-5-16-12(6-8)20-14-19-11(7-22-14)13-9(2)17-15(23-13)18-10(3)21/h4-7H,1-3H3,(H,16,19,20)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3812 kcal/mol

Physical Properties
Molecular Weight: 345.451 g/mol	logS: -4.3618	SlogP: 3.98044	Reactive groups: 0

Topological Properties
Globularity: 0.00491825	Sterimol/B1: 2.44868	Sterimol/B2: 2.53122	Sterimol/B3: 2.91298
Sterimol/B4: 5.78221	Sterimol/L: 20.0485

Surface and Volume Properties
Accessible surface: 587.216	Positive charged surface: 355.604	Negative charged surface: 231.613	Volume: 306.625
Hydrophobic surface: 461.482	Hydrophilic surface: 125.734

Pharmacophoric Properties
Hydrogen bond donors: 2	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.