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MMsINC code: MMs02014292

Type: Neutral
Formula: C₁₇H₂₀N₆O₂S

SMILES:

S(CC(=O)N(CC)CC)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C17H20N6O2S/c1-4-22(5-2)14(24)10-26-17-15-16(18-11-19-17)23(21-20-15)12-6-8-13(25-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1936 kcal/mol

Physical Properties
Molecular Weight: 372.453 g/mol	logS: -4.64593	SlogP: 2.1796	Reactive groups: 0

Topological Properties
Globularity: 0.0263327	Sterimol/B1: 2.0128	Sterimol/B2: 2.56791	Sterimol/B3: 4.88975
Sterimol/B4: 6.43839	Sterimol/L: 21.1966

Surface and Volume Properties
Accessible surface: 639.105	Positive charged surface: 413.046	Negative charged surface: 226.059	Volume: 346.5
Hydrophobic surface: 421.892	Hydrophilic surface: 217.213

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.