MMsINC Database Search


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MMsINC code: MMs00875379

Type: Neutral
Formula: C₁₈H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C18H20N4O2S/c1-14-5-3-10-22(12-14)25(23,24)16-7-2-6-15(11-16)17-13-21-9-4-8-19-18(21)20-17/h2,4,6-9,11,13-14H,3,5,10,12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1489 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -4.32776	SlogP: 3.1573	Reactive groups: 0

Topological Properties
Globularity: 0.044621	Sterimol/B1: 2.51701	Sterimol/B2: 5.24715	Sterimol/B3: 5.37001
Sterimol/B4: 5.37187	Sterimol/L: 18.2428

Surface and Volume Properties
Accessible surface: 590.929	Positive charged surface: 366.553	Negative charged surface: 224.376	Volume: 328.875
Hydrophobic surface: 429.274	Hydrophilic surface: 161.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.