MMsINC Database Search


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

MMsINC code: MMs03695419

Type: Neutral
Formula: C₁₈H₁₉NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)c2cc3c(cc2OC)cccc3)CC1

InChI:

InChI=1/C18H19NO6S/c1-24-16-9-13-5-3-2-4-12(13)8-15(16)18(21)25-10-17(20)19-14-6-7-26(22,23)11-14/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0058 kcal/mol

Physical Properties
Molecular Weight: 377.417 g/mol	logS: -4.32922	SlogP: 1.3085	Reactive groups: 0

Topological Properties
Globularity: 0.0231756	Sterimol/B1: 2.5539	Sterimol/B2: 3.53512	Sterimol/B3: 3.6834
Sterimol/B4: 9.40774	Sterimol/L: 18.3469

Surface and Volume Properties
Accessible surface: 638.835	Positive charged surface: 387.66	Negative charged surface: 238.959	Volume: 330.75
Hydrophobic surface: 481.407	Hydrophilic surface: 157.428

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.