MMsINC Database Search


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

MMsINC code: MMs01305086

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(=O)c1n2c(cc1C)C=CC=C2

InChI:

InChI=1/C22H24N2O4S/c1-15-11-19-8-4-5-10-24(19)21(15)22(25)18-7-6-9-20(12-18)29(26,27)23-13-16(2)28-17(3)14-23/h4-12,16-17H,13-14H2,1-3H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6995 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -4.02148	SlogP: 3.32292	Reactive groups: 0

Topological Properties
Globularity: 0.123025	Sterimol/B1: 2.11293	Sterimol/B2: 3.88665	Sterimol/B3: 5.90407
Sterimol/B4: 8.27635	Sterimol/L: 17.6705

Surface and Volume Properties
Accessible surface: 680.678	Positive charged surface: 388.508	Negative charged surface: 292.169	Volume: 384.625
Hydrophobic surface: 543.574	Hydrophilic surface: 137.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.