MMsINC Database Search


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

MMsINC code: MMs01508054

Type: Neutral
Formula: C₂₃H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C23H22N2O5S/c1-3-25(20-10-5-4-6-11-20)31(28,29)21-14-12-17(13-15-21)22(26)24-19-9-7-8-18(16-19)23(27)30-2/h4-16H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.583 kcal/mol

Physical Properties
Molecular Weight: 438.504 g/mol	logS: -5.80123	SlogP: 3.9407	Reactive groups: 0

Topological Properties
Globularity: 0.058509	Sterimol/B1: 2.35909	Sterimol/B2: 3.55216	Sterimol/B3: 6.38216
Sterimol/B4: 7.26661	Sterimol/L: 19.415

Surface and Volume Properties
Accessible surface: 697.343	Positive charged surface: 397.882	Negative charged surface: 299.462	Volume: 399.25
Hydrophobic surface: 543.093	Hydrophilic surface: 154.25

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.