MMsINC Database Search


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MMsINC code: MMs00156424

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S₂

SMILES:

s1c2nc(SCC(=O)NCc3ncccc3)nc(O)c2c(C)c1C

InChI:

InChI=1/C16H16N4O2S2/c1-9-10(2)24-15-13(9)14(22)19-16(20-15)23-8-12(21)18-7-11-5-3-4-6-17-11/h3-6H,7-8H2,1-2H3,(H,18,21)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9416 kcal/mol

Physical Properties
Molecular Weight: 360.462 g/mol	logS: -5.43423	SlogP: 3.08364	Reactive groups: 0

Topological Properties
Globularity: 0.0223849	Sterimol/B1: 2.09408	Sterimol/B2: 3.51838	Sterimol/B3: 3.75278
Sterimol/B4: 6.57946	Sterimol/L: 19.6487

Surface and Volume Properties
Accessible surface: 616.54	Positive charged surface: 360.242	Negative charged surface: 251.559	Volume: 320
Hydrophobic surface: 422.687	Hydrophilic surface: 193.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.