MMsINC Database Search


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MMsINC code: MMs03020219

Type: Neutral
Formula: C₁₆H₂₁N₅OS

SMILES:

S(CC(=O)N(Cc1ccccc1)C(C)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C16H21N5OS/c1-11(2)21(9-12-6-4-3-5-7-12)15(22)10-23-16-19-13(17)8-14(18)20-16/h3-8,11H,9-10H2,1-2H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9861 kcal/mol

Physical Properties
Molecular Weight: 331.444 g/mol	logS: -4.46406	SlogP: 2.4367	Reactive groups: 0

Topological Properties
Globularity: 0.0753307	Sterimol/B1: 2.48732	Sterimol/B2: 3.50556	Sterimol/B3: 4.91953
Sterimol/B4: 7.13724	Sterimol/L: 16.3462

Surface and Volume Properties
Accessible surface: 585.943	Positive charged surface: 375.236	Negative charged surface: 210.707	Volume: 317.375
Hydrophobic surface: 308.857	Hydrophilic surface: 277.086

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.