MMsINC Database Search


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

MMsINC code: MMs01327339

Type: Neutral
Formula: C₂₃H₂₃NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)N(CC)c1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C23H23NO4S/c1-4-24(20-11-7-9-16-8-5-6-10-18(16)20)22(25)15-28-23(26)19-13-12-17(29-3)14-21(19)27-2/h5-14H,4,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.252 kcal/mol

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -6.93392	SlogP: 4.7802	Reactive groups: 0

Topological Properties
Globularity: 0.0804378	Sterimol/B1: 2.85216	Sterimol/B2: 4.3331	Sterimol/B3: 5.565
Sterimol/B4: 8.57514	Sterimol/L: 18.0831

Surface and Volume Properties
Accessible surface: 693.39	Positive charged surface: 411.348	Negative charged surface: 273.481	Volume: 391.125
Hydrophobic surface: 570.883	Hydrophilic surface: 122.507

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.