MMsINC Database Search


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MMsINC code: MMs00382515

Type: Neutral
Formula: C₁₈H₂₄N₄OS

SMILES:

S(CC(=O)N1CCCC1)c1nc2cccnc2n1C1CCCCC1

InChI:

InChI=1/C18H24N4OS/c23-16(21-11-4-5-12-21)13-24-18-20-15-9-6-10-19-17(15)22(18)14-7-2-1-3-8-14/h6,9-10,14H,1-5,7-8,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0449 kcal/mol

Physical Properties
Molecular Weight: 344.483 g/mol	logS: -5.39075	SlogP: 3.7465	Reactive groups: 0

Topological Properties
Globularity: 0.0538701	Sterimol/B1: 2.55427	Sterimol/B2: 3.58744	Sterimol/B3: 3.68337
Sterimol/B4: 10.5255	Sterimol/L: 15.3795

Surface and Volume Properties
Accessible surface: 612.165	Positive charged surface: 466.76	Negative charged surface: 145.406	Volume: 336.375
Hydrophobic surface: 534.015	Hydrophilic surface: 78.15

Pharmacophoric Properties
Hydrogen bond donors: 0	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.