MMsINC Database Search


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

MMsINC code: MMs01025584

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1(=O)(=O)N=C(NCCc2ccccc2)C(C)=C1c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3328 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.88932	SlogP: 3.30019	Reactive groups: 0

Topological Properties
Globularity: 0.0373116	Sterimol/B1: 3.53882	Sterimol/B2: 3.65173	Sterimol/B3: 4.18606
Sterimol/B4: 5.07443	Sterimol/L: 19.8785

Surface and Volume Properties
Accessible surface: 614.812	Positive charged surface: 331.847	Negative charged surface: 282.965	Volume: 326
Hydrophobic surface: 509.031	Hydrophilic surface: 105.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.