MMsINC Database Search


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

MMsINC code: MMs00902486

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S₄

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(cc1)Cc1ccc(S(=O)(=O)NCc2sccc2)cc1

InChI:

InChI=1/C23H22N2O4S4/c26-32(27,24-16-20-3-1-13-30-20)22-9-5-18(6-10-22)15-19-7-11-23(12-8-19)33(28,29)25-17-21-4-2-14-31-21/h1-14,24-25H,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7739 kcal/mol

Physical Properties
Molecular Weight: 518.703 g/mol	logS: -6.32636	SlogP: 4.89017	Reactive groups: 0

Topological Properties
Globularity: 0.0345423	Sterimol/B1: 2.36386	Sterimol/B2: 3.62055	Sterimol/B3: 4.15953
Sterimol/B4: 6.30983	Sterimol/L: 25.966

Surface and Volume Properties
Accessible surface: 797.402	Positive charged surface: 360.337	Negative charged surface: 437.065	Volume: 445.375
Hydrophobic surface: 624.895	Hydrophilic surface: 172.507

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.