MMsINC Database Search


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

MMsINC code: MMs03706750

Type: Neutral
Formula: C₂₀H₂₇NO₃S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)(C)C)c1ccc(OCCCC)cc1

InChI:

InChI=1/C20H27NO3S/c1-4-5-15-24-18-11-13-19(14-12-18)25(22,23)21-20(2,3)16-17-9-7-6-8-10-17/h6-14,21H,4-5,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4639 kcal/mol

Physical Properties
Molecular Weight: 361.506 g/mol	logS: -4.80123	SlogP: 4.16507	Reactive groups: 0

Topological Properties
Globularity: 0.058646	Sterimol/B1: 3.52618	Sterimol/B2: 4.08844	Sterimol/B3: 4.38292
Sterimol/B4: 7.7159	Sterimol/L: 18.7634

Surface and Volume Properties
Accessible surface: 633.498	Positive charged surface: 391.298	Negative charged surface: 242.2	Volume: 355.375
Hydrophobic surface: 509.761	Hydrophilic surface: 123.737

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.