MMsINC Database Search


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MMsINC code: MMs03304793

Type: Neutral
Formula: C₁₂H₁₆N₂OS

SMILES:

S\C(=N\CC=C)\Nc1cc(ccc1)C(O)C

InChI:

InChI=1/C12H16N2OS/c1-3-7-13-12(16)14-11-6-4-5-10(8-11)9(2)15/h3-6,8-9,15H,1,7H2,2H3,(H2,13,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1661 kcal/mol

Physical Properties
Molecular Weight: 236.339 g/mol	logS: -3.32062	SlogP: 2.7191	Reactive groups: 0

Topological Properties
Globularity: 0.054752	Sterimol/B1: 2.29594	Sterimol/B2: 2.46931	Sterimol/B3: 4.58445
Sterimol/B4: 6.68279	Sterimol/L: 14.507

Surface and Volume Properties
Accessible surface: 481.141	Positive charged surface: 291.284	Negative charged surface: 189.858	Volume: 239
Hydrophobic surface: 275.276	Hydrophilic surface: 205.865

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.