MMsINC Database Search


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

MMsINC code: MMs00525188

Type: Neutral
Formula: C₂₃H₂₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C23H28N2O2S/c1-22(2,3)17-12-18(23(4,5)6)14-20(13-17)28(26,27)25-19-11-16-9-7-8-10-21(16)24-15-19/h7-15,25H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.157 kcal/mol

Physical Properties
Molecular Weight: 396.555 g/mol	logS: -7.67442	SlogP: 5.6306	Reactive groups: 0

Topological Properties
Globularity: 0.291528	Sterimol/B1: 4.86617	Sterimol/B2: 4.95009	Sterimol/B3: 5.75818
Sterimol/B4: 6.30979	Sterimol/L: 14.9599

Surface and Volume Properties
Accessible surface: 635.922	Positive charged surface: 382.028	Negative charged surface: 250.548	Volume: 391
Hydrophobic surface: 436.545	Hydrophilic surface: 199.377

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.