MMsINC Database Search


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

MMsINC code: MMs03356125

Type: Neutral
Formula: C₁₈H₁₉NO₅S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)Cc2c3c(ccc2)cccc3)CC1

InChI:

InChI=1/C18H19NO5S/c20-17(19-15-8-9-25(22,23)12-15)11-24-18(21)10-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,15H,8-12H2,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1768 kcal/mol

Physical Properties
Molecular Weight: 361.418 g/mol	logS: -4.34031	SlogP: 1.22877	Reactive groups: 1

Topological Properties
Globularity: 0.0337848	Sterimol/B1: 2.51459	Sterimol/B2: 3.18738	Sterimol/B3: 3.65832
Sterimol/B4: 7.16553	Sterimol/L: 18.6568

Surface and Volume Properties
Accessible surface: 621.705	Positive charged surface: 348.515	Negative charged surface: 264.348	Volume: 321.875
Hydrophobic surface: 465.058	Hydrophilic surface: 156.647

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.