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MMsINC code: MMs01000500

Type: Neutral
Formula: C₁₃H₁₂N₂O₂S₂

SMILES:

S1C(NC(=O)C(C#N)=C1SCC)c1ccc(O)cc1

InChI:

InChI=1/C13H12N2O2S2/c1-2-18-13-10(7-14)11(17)15-12(19-13)8-3-5-9(16)6-4-8/h3-6,12,16H,2H2,1H3,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8713 kcal/mol

Physical Properties
Molecular Weight: 292.383 g/mol	logS: -4.52389	SlogP: 2.83758	Reactive groups: 0

Topological Properties
Globularity: 0.0611456	Sterimol/B1: 2.54148	Sterimol/B2: 3.02708	Sterimol/B3: 3.62682
Sterimol/B4: 8.04191	Sterimol/L: 14.4737

Surface and Volume Properties
Accessible surface: 499.749	Positive charged surface: 271.367	Negative charged surface: 228.382	Volume: 256.125
Hydrophobic surface: 249.217	Hydrophilic surface: 250.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.