MMsINC Database Search


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MMsINC code: MMs01281690

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S(CC(=O)NCC=C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H16N2O2S/c1-3-8-14-13(17)9-18-12-6-4-11(5-7-12)15-10(2)16/h3-7H,1,8-9H2,2H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3868 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -3.28453	SlogP: 2.0393	Reactive groups: 0

Topological Properties
Globularity: 0.0142144	Sterimol/B1: 2.48275	Sterimol/B2: 2.78165	Sterimol/B3: 2.81388
Sterimol/B4: 6.57878	Sterimol/L: 18.0922

Surface and Volume Properties
Accessible surface: 527.419	Positive charged surface: 311.247	Negative charged surface: 216.172	Volume: 257
Hydrophobic surface: 332.053	Hydrophilic surface: 195.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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.