MMsINC Database Search


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

MMsINC code: MMs02765815

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccccc1CC)C)c1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.602 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.77169	SlogP: 3.35059	Reactive groups: 0

Topological Properties
Globularity: 0.169489	Sterimol/B1: 2.9905	Sterimol/B2: 4.85083	Sterimol/B3: 6.29507
Sterimol/B4: 6.54314	Sterimol/L: 15.2357

Surface and Volume Properties
Accessible surface: 607.129	Positive charged surface: 345.2	Negative charged surface: 261.929	Volume: 346.25
Hydrophobic surface: 502.77	Hydrophilic surface: 104.359

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.