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MMsINC code: MMs02024264

Type: Neutral
Formula: C₁₈H₂₀N₆OS

SMILES:

S(CC(=O)N1CCCCC1)c1ncnc2n(nnc12)-c1ccc(cc1)C

InChI:

InChI=1/C18H20N6OS/c1-13-5-7-14(8-6-13)24-17-16(21-22-24)18(20-12-19-17)26-11-15(25)23-9-3-2-4-10-23/h5-8,12H,2-4,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5444 kcal/mol

Physical Properties
Molecular Weight: 368.465 g/mol	logS: -5.1692	SlogP: 2.62352	Reactive groups: 0

Topological Properties
Globularity: 0.0173374	Sterimol/B1: 2.97684	Sterimol/B2: 3.24083	Sterimol/B3: 3.24807
Sterimol/B4: 5.12628	Sterimol/L: 20.8062

Surface and Volume Properties
Accessible surface: 639.583	Positive charged surface: 411.035	Negative charged surface: 228.548	Volume: 341.125
Hydrophobic surface: 472.336	Hydrophilic surface: 167.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.