MMsINC Database Search


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MMsINC code: MMs00247150

Type: Neutral
Formula: C₁₅H₁₆N₆OS₂

SMILES:

s1ccnc1NC(=O)CSc1nnc(n1CCC)-c1ncccc1

InChI:

InChI=1/C15H16N6OS2/c1-2-8-21-13(11-5-3-4-6-16-11)19-20-15(21)24-10-12(22)18-14-17-7-9-23-14/h3-7,9H,2,8,10H2,1H3,(H,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4379 kcal/mol

Physical Properties
Molecular Weight: 360.466 g/mol	logS: -4.89363	SlogP: 3.2038	Reactive groups: 0

Topological Properties
Globularity: 0.013208	Sterimol/B1: 2.05416	Sterimol/B2: 2.43968	Sterimol/B3: 3.04752
Sterimol/B4: 8.2656	Sterimol/L: 19.992

Surface and Volume Properties
Accessible surface: 600.449	Positive charged surface: 369.94	Negative charged surface: 230.508	Volume: 319.875
Hydrophobic surface: 429.982	Hydrophilic surface: 170.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.