MMsINC Database Search


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MMsINC code: MMs03921387

Type: Neutral
Formula: C₁₆H₂₁N₅O₂S

SMILES:

S(=O)(=O)(Nc1nc(ncc1N1CCCCC1)C)c1ccc(N)cc1

InChI:

InChI=1/C16H21N5O2S/c1-12-18-11-15(21-9-3-2-4-10-21)16(19-12)20-24(22,23)14-7-5-13(17)6-8-14/h5-8,11H,2-4,9-10,17H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.674 kcal/mol

Physical Properties
Molecular Weight: 347.443 g/mol	logS: -2.65557	SlogP: 2.15832	Reactive groups: 0

Topological Properties
Globularity: 0.133523	Sterimol/B1: 2.48031	Sterimol/B2: 3.33544	Sterimol/B3: 5.08591
Sterimol/B4: 8.46948	Sterimol/L: 14.8902

Surface and Volume Properties
Accessible surface: 568.91	Positive charged surface: 382.36	Negative charged surface: 186.55	Volume: 316.25
Hydrophobic surface: 398.411	Hydrophilic surface: 170.499

Pharmacophoric Properties
Hydrogen bond donors: 2	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.