MMsINC Database Search


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MMsINC code: MMs03911861

Type: Neutral
Formula: C₁₃H₁₆N₂OS

SMILES:

S(CC(C)(C)C)C1=NC(=O)c2c(N1)cccc2

InChI:

InChI=1/C13H16N2OS/c1-13(2,3)8-17-12-14-10-7-5-4-6-9(10)11(16)15-12/h4-7H,8H2,1-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9737 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -4.17181	SlogP: 3.3876	Reactive groups: 0

Topological Properties
Globularity: 0.0459299	Sterimol/B1: 2.37513	Sterimol/B2: 3.17713	Sterimol/B3: 4.8741
Sterimol/B4: 5.37117	Sterimol/L: 14.8683

Surface and Volume Properties
Accessible surface: 475.065	Positive charged surface: 289.778	Negative charged surface: 185.287	Volume: 243
Hydrophobic surface: 316.293	Hydrophilic surface: 158.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.