MMsINC Database Search


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

MMsINC code: MMs01487079

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C23H22N2O3S/c1-2-25(20-9-4-3-5-10-20)29(27,28)21-14-12-19(13-15-21)23(26)24-17-16-18-8-6-7-11-22(18)24/h3-15H,2,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.196 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.49738	SlogP: 4.10467	Reactive groups: 0

Topological Properties
Globularity: 0.0575818	Sterimol/B1: 2.31331	Sterimol/B2: 2.4681	Sterimol/B3: 5.6011
Sterimol/B4: 7.35532	Sterimol/L: 18.7511

Surface and Volume Properties
Accessible surface: 642.095	Positive charged surface: 356.427	Negative charged surface: 285.668	Volume: 376.75
Hydrophobic surface: 537.419	Hydrophilic surface: 104.676

Pharmacophoric Properties
Hydrogen bond donors: 0	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.