MMsINC Database Search


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

MMsINC code: MMs01687530

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

s1c2c(cc1)C1(NC(=O)N(CCOc3ccccc3C)C1=O)CCC2

InChI:

InChI=1/C19H20N2O3S/c1-13-5-2-3-6-15(13)24-11-10-21-17(22)19(20-18(21)23)9-4-7-16-14(19)8-12-25-16/h2-3,5-6,8,12H,4,7,9-11H2,1H3,(H,20,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3503 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.20166	SlogP: 3.53039	Reactive groups: 0

Topological Properties
Globularity: 0.162642	Sterimol/B1: 2.13025	Sterimol/B2: 4.87301	Sterimol/B3: 5.56569
Sterimol/B4: 6.58878	Sterimol/L: 14.9156

Surface and Volume Properties
Accessible surface: 567.618	Positive charged surface: 336.466	Negative charged surface: 231.153	Volume: 331.125
Hydrophobic surface: 498.312	Hydrophilic surface: 69.306

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.