MMsINC Database Search


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

MMsINC code: MMs00163644

Type: Neutral
Formula: C₂₂H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)c1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C22H27N3O5S/c1-16-3-5-18(6-4-16)25(31(28,29)20-9-7-19(30-2)8-10-20)15-21(26)24-13-11-17(12-14-24)22(23)27/h3-10,17H,11-15H2,1-2H3,(H2,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5881 kcal/mol

Physical Properties
Molecular Weight: 445.54 g/mol	logS: -4.3006	SlogP: 1.92282	Reactive groups: 0

Topological Properties
Globularity: 0.121826	Sterimol/B1: 2.10044	Sterimol/B2: 2.92812	Sterimol/B3: 5.74434
Sterimol/B4: 11.4379	Sterimol/L: 17.9248

Surface and Volume Properties
Accessible surface: 719.702	Positive charged surface: 478.118	Negative charged surface: 241.584	Volume: 411.5
Hydrophobic surface: 544.24	Hydrophilic surface: 175.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.