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MMsINC code: MMs00920838

Type: Neutral
Formula: C₁₈H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2709 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -4.45053	SlogP: 2.166	Reactive groups: 0

Topological Properties
Globularity: 0.0421808	Sterimol/B1: 2.26779	Sterimol/B2: 3.25951	Sterimol/B3: 5.65461
Sterimol/B4: 6.2798	Sterimol/L: 18.8965

Surface and Volume Properties
Accessible surface: 596.491	Positive charged surface: 392.731	Negative charged surface: 203.761	Volume: 329.625
Hydrophobic surface: 504.128	Hydrophilic surface: 92.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00920839
CHEMDIV-ZINC03911258