MMsINC Database Search


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

MMsINC code: MMs03562293

Type: Neutral
Formula: C₁₇H₂₁NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)\C=C/c2ccccc2OC)C)CC1

InChI:

InChI=1/C17H21NO6S/c1-18(14-9-10-25(21,22)12-14)16(19)11-24-17(20)8-7-13-5-3-4-6-15(13)23-2/h3-8,14H,9-12H2,1-2H3/b8-7-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.938 kcal/mol

Physical Properties
Molecular Weight: 367.422 g/mol	logS: -2.85117	SlogP: 0.8971	Reactive groups: 0

Topological Properties
Globularity: 0.0564583	Sterimol/B1: 3.03172	Sterimol/B2: 3.51929	Sterimol/B3: 4.33928
Sterimol/B4: 5.70846	Sterimol/L: 18.8529

Surface and Volume Properties
Accessible surface: 619.101	Positive charged surface: 396.182	Negative charged surface: 222.92	Volume: 328.375
Hydrophobic surface: 480.834	Hydrophilic surface: 138.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.