MMsINC Database Search


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

MMsINC code: MMs01621427

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H24N2O3S/c1-4-21(5-2)25(23,24)18-13-11-17(12-14-18)19(22)20-15(3)16-9-7-6-8-10-16/h6-15H,4-5H2,1-3H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6912 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.1941	SlogP: 3.3036	Reactive groups: 0

Topological Properties
Globularity: 0.0574495	Sterimol/B1: 2.56907	Sterimol/B2: 3.02292	Sterimol/B3: 4.83886
Sterimol/B4: 6.99425	Sterimol/L: 17.5525

Surface and Volume Properties
Accessible surface: 623.249	Positive charged surface: 356.997	Negative charged surface: 266.253	Volume: 347.5
Hydrophobic surface: 477.483	Hydrophilic surface: 145.766

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.