MMsINC Database Search


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

MMsINC code: MMs00728632

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

s1c(C)c(-c2ccccc2)c(C(OCC)=O)c1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C22H21NO4S/c1-4-27-22(25)19-18(15-9-6-5-7-10-15)14(2)28-21(19)23-20(24)16-11-8-12-17(13-16)26-3/h5-13H,4H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.855 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -6.81897	SlogP: 5.16112	Reactive groups: 0

Topological Properties
Globularity: 0.0428305	Sterimol/B1: 2.09035	Sterimol/B2: 2.52963	Sterimol/B3: 5.25412
Sterimol/B4: 10.3011	Sterimol/L: 19.6458

Surface and Volume Properties
Accessible surface: 680.231	Positive charged surface: 411.12	Negative charged surface: 269.111	Volume: 372.625
Hydrophobic surface: 588.152	Hydrophilic surface: 92.079

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.