MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00195477

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SC1CC(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C19H16N2O3S2/c1-2-24-13-8-9-14-15(10-13)25-19(20-14)26-16-11-17(22)21(18(16)23)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2261 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -6.37923	SlogP: 4.1192	Reactive groups: 0

Topological Properties
Globularity: 0.0558799	Sterimol/B1: 3.35599	Sterimol/B2: 4.19422	Sterimol/B3: 4.33235
Sterimol/B4: 6.67485	Sterimol/L: 17.3191

Surface and Volume Properties
Accessible surface: 632.322	Positive charged surface: 341.644	Negative charged surface: 290.678	Volume: 340.375
Hydrophobic surface: 496.543	Hydrophilic surface: 135.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.