MMsINC Database Search


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MMsINC code: MMs00334202

Type: Neutral
Formula: C₁₆H₁₆N₆O₂S₂

SMILES:

s1cc(nc1NC(=O)CSc1nc(N)cc(n1)N)-c1ccc(OC)cc1

InChI:

InChI=1/C16H16N6O2S2/c1-24-10-4-2-9(3-5-10)11-7-25-15(19-11)22-14(23)8-26-16-20-12(17)6-13(18)21-16/h2-7H,8H2,1H3,(H,19,22,23)(H4,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5987 kcal/mol

Physical Properties
Molecular Weight: 388.476 g/mol	logS: -5.88852	SlogP: 2.5039	Reactive groups: 0

Topological Properties
Globularity: 0.00198616	Sterimol/B1: 2.37514	Sterimol/B2: 2.3762	Sterimol/B3: 4.07018
Sterimol/B4: 5.34797	Sterimol/L: 22.9638

Surface and Volume Properties
Accessible surface: 652.401	Positive charged surface: 406.564	Negative charged surface: 245.837	Volume: 338.625
Hydrophobic surface: 363.522	Hydrophilic surface: 288.879

Pharmacophoric Properties
Hydrogen bond donors: 3	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.