MMsINC Database Search


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

MMsINC code: MMs03176250

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

s1ccc(C)c1CCNC1CC(=O)N(C1=O)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H22N2O4S/c1-3-26-20(25)14-4-6-15(7-5-14)22-18(23)12-16(19(22)24)21-10-8-17-13(2)9-11-27-17/h4-7,9,11,16,21H,3,8,10,12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2686 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.17144	SlogP: 2.69739	Reactive groups: 0

Topological Properties
Globularity: 0.0448212	Sterimol/B1: 2.09359	Sterimol/B2: 4.25543	Sterimol/B3: 5.67128
Sterimol/B4: 6.74884	Sterimol/L: 21.0226

Surface and Volume Properties
Accessible surface: 684.985	Positive charged surface: 404.43	Negative charged surface: 280.555	Volume: 364.25
Hydrophobic surface: 538.609	Hydrophilic surface: 146.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.