MMsINC Database Search


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

MMsINC code: MMs00205127

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1C)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C19H24N2O3S/c1-14-9-10-18(11-16(14)3)21(25(4,23)24)13-19(22)20-12-17-8-6-5-7-15(17)2/h5-11H,12-13H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6735 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.66067	SlogP: 2.96066	Reactive groups: 0

Topological Properties
Globularity: 0.0642205	Sterimol/B1: 2.88798	Sterimol/B2: 3.08033	Sterimol/B3: 4.05231
Sterimol/B4: 8.24016	Sterimol/L: 17.2523

Surface and Volume Properties
Accessible surface: 621.468	Positive charged surface: 351.209	Negative charged surface: 270.26	Volume: 349.5
Hydrophobic surface: 522.029	Hydrophilic surface: 99.439

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.