MMsINC Database Search


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MMsINC code: MMs00304890

Type: Neutral
Formula: C₁₂H₁₁N₅S₂

SMILES:

s1c(-c2nc(sc2)Nc2ncccc2)c(nc1N)C

InChI:

InChI=1/C12H11N5S2/c1-7-10(19-11(13)15-7)8-6-18-12(16-8)17-9-4-2-3-5-14-9/h2-6H,1H3,(H2,13,15)(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1223 kcal/mol

Physical Properties
Molecular Weight: 289.387 g/mol	logS: -3.39931	SlogP: 3.29582	Reactive groups: 0

Topological Properties
Globularity: 0.00348144	Sterimol/B1: 2.21238	Sterimol/B2: 2.26006	Sterimol/B3: 2.51619
Sterimol/B4: 6.39172	Sterimol/L: 16.791

Surface and Volume Properties
Accessible surface: 496.818	Positive charged surface: 300.677	Negative charged surface: 196.141	Volume: 252.375
Hydrophobic surface: 348.871	Hydrophilic surface: 147.947

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.