MMsINC Database Search


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

MMsINC code: MMs01689117

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

s1c(ccc1CC)C(=O)COC(=O)c1ccc(cc1)CNC(=O)NC(C)C

InChI:

InChI=1/C20H24N2O4S/c1-4-16-9-10-18(27-16)17(23)12-26-19(24)15-7-5-14(6-8-15)11-21-20(25)22-13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.73 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.82946	SlogP: 3.82417	Reactive groups: 1

Topological Properties
Globularity: 0.0309401	Sterimol/B1: 2.2515	Sterimol/B2: 3.60619	Sterimol/B3: 5.29622
Sterimol/B4: 5.45915	Sterimol/L: 23.9014

Surface and Volume Properties
Accessible surface: 724.058	Positive charged surface: 452.26	Negative charged surface: 271.798	Volume: 373.25
Hydrophobic surface: 516.825	Hydrophilic surface: 207.233

Pharmacophoric Properties
Hydrogen bond donors: 2	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.