MMsINC Database Search


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

MMsINC code: MMs00418150

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1c2c(N(c3c1cccc3)C(=O)CNCC1OCCC1)cccc2

InChI:

InChI=1/C19H20N2O2S/c22-19(13-20-12-14-6-5-11-23-14)21-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)21/h1-4,7-10,14,20H,5-6,11-13H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.879 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.37085	SlogP: 3.5845	Reactive groups: 0

Topological Properties
Globularity: 0.041559	Sterimol/B1: 2.10338	Sterimol/B2: 3.18353	Sterimol/B3: 4.31648
Sterimol/B4: 9.10347	Sterimol/L: 16.3761

Surface and Volume Properties
Accessible surface: 579.129	Positive charged surface: 371.498	Negative charged surface: 207.631	Volume: 320.625
Hydrophobic surface: 497.972	Hydrophilic surface: 81.157

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.