MMsINC Database Search


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MMsINC code: MMs00328345

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(CCC(NC(=O)c1ccccc1)c1onc(n1)-c1ccccc1)C

InChI:

InChI=1/C19H19N3O2S/c1-25-13-12-16(20-18(23)15-10-6-3-7-11-15)19-21-17(22-24-19)14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1638 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -6.29141	SlogP: 4.0563	Reactive groups: 0

Topological Properties
Globularity: 0.0605961	Sterimol/B1: 2.36136	Sterimol/B2: 2.93921	Sterimol/B3: 4.24796
Sterimol/B4: 10.2164	Sterimol/L: 17.7126

Surface and Volume Properties
Accessible surface: 642.307	Positive charged surface: 339.098	Negative charged surface: 303.209	Volume: 335.375
Hydrophobic surface: 532.399	Hydrophilic surface: 109.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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.