MMsINC Database Search


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

MMsINC code: MMs01546660

Type: Neutral
Formula: C₂₁H₂₃NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)C)CC1

InChI:

InChI=1/C21H23NO6S/c1-22(18-12-13-29(26,27)15-18)19(23)14-28-20(24)21(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,25H,12-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.486 kcal/mol

Physical Properties
Molecular Weight: 417.482 g/mol	logS: -3.86033	SlogP: 1.4227	Reactive groups: 0

Topological Properties
Globularity: 0.0853176	Sterimol/B1: 2.29079	Sterimol/B2: 3.80799	Sterimol/B3: 5.72282
Sterimol/B4: 7.52637	Sterimol/L: 18.1378

Surface and Volume Properties
Accessible surface: 676.21	Positive charged surface: 380.283	Negative charged surface: 295.927	Volume: 372.25
Hydrophobic surface: 520.362	Hydrophilic surface: 155.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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.