MMsINC Database Search


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MMsINC code: MMs02567223

Type: Neutral
Formula: C₁₆H₂₂N₄O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C16H22N4O2S/c1-5-20(6-2)23(21,22)15-9-7-14(8-10-15)19-16-17-12(3)11-13(4)18-16/h7-11H,5-6H2,1-4H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4399 kcal/mol

Physical Properties
Molecular Weight: 334.444 g/mol	logS: -3.70456	SlogP: 2.86754	Reactive groups: 0

Topological Properties
Globularity: 0.0545959	Sterimol/B1: 2.41633	Sterimol/B2: 2.85386	Sterimol/B3: 4.92329
Sterimol/B4: 6.92351	Sterimol/L: 17.0439

Surface and Volume Properties
Accessible surface: 586.696	Positive charged surface: 376.172	Negative charged surface: 210.523	Volume: 320
Hydrophobic surface: 447.048	Hydrophilic surface: 139.648

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.