MMsINC Database Search


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

MMsINC code: MMs02559122

Type: Neutral
Formula: C₂₀H₂₇NO₄S

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H27NO4S/c1-20(2,3)16-7-9-17(10-8-16)26(22,23)21-13-12-15-6-11-18(24-4)19(14-15)25-5/h6-11,14,21H,12-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1148 kcal/mol

Physical Properties
Molecular Weight: 377.505 g/mol	logS: -5.17257	SlogP: 3.52227	Reactive groups: 0

Topological Properties
Globularity: 0.115975	Sterimol/B1: 3.72098	Sterimol/B2: 4.33658	Sterimol/B3: 5.11963
Sterimol/B4: 7.13289	Sterimol/L: 17.3047

Surface and Volume Properties
Accessible surface: 670.281	Positive charged surface: 453.49	Negative charged surface: 216.791	Volume: 368.75
Hydrophobic surface: 515.591	Hydrophilic surface: 154.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.