MMsINC Database Search


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MMsINC code: MMs02625544

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(c1)C)-c1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C16H16N4O2S/c1-12-11-16(20(18-12)14-5-3-2-4-6-14)19-23(21,22)15-9-7-13(17)8-10-15/h2-11,19H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5754 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -3.54616	SlogP: 2.56372	Reactive groups: 0

Topological Properties
Globularity: 0.174929	Sterimol/B1: 2.13888	Sterimol/B2: 4.16648	Sterimol/B3: 4.89452
Sterimol/B4: 8.50905	Sterimol/L: 14.6732

Surface and Volume Properties
Accessible surface: 550.091	Positive charged surface: 287.668	Negative charged surface: 262.423	Volume: 294.5
Hydrophobic surface: 407.297	Hydrophilic surface: 142.794

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.