MMsINC Database Search


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

MMsINC code: MMs00847412

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NCCc1ccccc1)CC

InChI:

InChI=1/C19H20N2O2S/c1-2-21-16-12-15(8-9-17(16)24-13-18(21)22)19(23)20-11-10-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7205 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.95393	SlogP: 3.11767	Reactive groups: 0

Topological Properties
Globularity: 0.0379222	Sterimol/B1: 2.50799	Sterimol/B2: 3.31032	Sterimol/B3: 4.0039
Sterimol/B4: 7.82897	Sterimol/L: 18.7487

Surface and Volume Properties
Accessible surface: 601.459	Positive charged surface: 358.233	Negative charged surface: 243.226	Volume: 327
Hydrophobic surface: 463.625	Hydrophilic surface: 137.834

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.