MMsINC Database Search


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MMsINC code: MMs00071104

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(-n2cccc2)cc1

InChI:

InChI=1/C16H16N4O2S/c1-12-11-13(2)18-16(17-12)19-23(21,22)15-7-5-14(6-8-15)20-9-3-4-10-20/h3-11H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3474 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -3.33919	SlogP: 2.68494	Reactive groups: 0

Topological Properties
Globularity: 0.100078	Sterimol/B1: 2.27873	Sterimol/B2: 3.10994	Sterimol/B3: 5.01599
Sterimol/B4: 8.20489	Sterimol/L: 16.0872

Surface and Volume Properties
Accessible surface: 543.491	Positive charged surface: 275.991	Negative charged surface: 267.501	Volume: 298.75
Hydrophobic surface: 397.782	Hydrophilic surface: 145.709

Pharmacophoric Properties
Hydrogen bond donors: 1	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.