MMsINC Database Search


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MMsINC code: MMs00271830

Type: Neutral
Formula: C₁₆H₂₂N₄OS

SMILES:

S(CCOc1ccc(cc1C(C)C)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C16H22N4OS/c1-10(2)12-8-11(3)4-5-13(12)21-6-7-22-16-19-14(17)9-15(18)20-16/h4-5,8-10H,6-7H2,1-3H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2836 kcal/mol

Physical Properties
Molecular Weight: 318.445 g/mol	logS: -5.48471	SlogP: 3.24392	Reactive groups: 0

Topological Properties
Globularity: 0.02504	Sterimol/B1: 3.06301	Sterimol/B2: 3.62261	Sterimol/B3: 3.62601
Sterimol/B4: 6.83859	Sterimol/L: 18.2457

Surface and Volume Properties
Accessible surface: 614.478	Positive charged surface: 416.018	Negative charged surface: 198.461	Volume: 316.875
Hydrophobic surface: 354.345	Hydrophilic surface: 260.133

Pharmacophoric Properties
Hydrogen bond donors: 2	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.