MMsINC Database Search


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

MMsINC code: MMs02497447

Type: Neutral
Formula: C₂₂H₂₇NO₂S

SMILES:

S(=O)(=O)(N1Cc2c(CC1\C=C\CCCC)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H27NO2S/c1-3-4-5-6-11-21-16-19-9-7-8-10-20(19)17-23(21)26(24,25)22-14-12-18(2)13-15-22/h6-15,21H,3-5,16-17H2,1-2H3/b11-6+/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6789 kcal/mol

Physical Properties
Molecular Weight: 369.529 g/mol	logS: -6.09642	SlogP: 5.12339	Reactive groups: 0

Topological Properties
Globularity: 0.158744	Sterimol/B1: 3.46641	Sterimol/B2: 5.20063	Sterimol/B3: 6.19039
Sterimol/B4: 7.58249	Sterimol/L: 16.2393

Surface and Volume Properties
Accessible surface: 645.076	Positive charged surface: 405.33	Negative charged surface: 239.746	Volume: 370.375
Hydrophobic surface: 564.212	Hydrophilic surface: 80.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.