MMsINC Database Search


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MMsINC code: MMs01304176

Type: Neutral
Formula: C₁₁H₁₀N₂OS

SMILES:

s1c(C(=O)C)c(nc1N)-c1ccccc1

InChI:

InChI=1/C11H10N2OS/c1-7(14)10-9(13-11(12)15-10)8-5-3-2-4-6-8/h2-6H,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1542 kcal/mol

Physical Properties
Molecular Weight: 218.28 g/mol	logS: -3.4375	SlogP: 2.5949	Reactive groups: 0

Topological Properties
Globularity: 0.072593	Sterimol/B1: 2.41959	Sterimol/B2: 2.5083	Sterimol/B3: 3.27626
Sterimol/B4: 7.89846	Sterimol/L: 11.7961

Surface and Volume Properties
Accessible surface: 410.022	Positive charged surface: 234.099	Negative charged surface: 175.923	Volume: 199.875
Hydrophobic surface: 295.549	Hydrophilic surface: 114.473

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.