MMsINC Database Search


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

MMsINC code: MMs01710983

Type: Neutral
Formula: C₁₈H₁₉NO₄S₂

SMILES:

s1c(ccc1C)C(=O)COC(=O)c1ccccc1SCC(=O)N(C)C

InChI:

InChI=1/C18H19NO4S2/c1-12-8-9-16(25-12)14(20)10-23-18(22)13-6-4-5-7-15(13)24-11-17(21)19(2)3/h4-9H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.416 kcal/mol

Physical Properties
Molecular Weight: 377.485 g/mol	logS: -5.0739	SlogP: 3.27652	Reactive groups: 0

Topological Properties
Globularity: 0.00649169	Sterimol/B1: 2.38267	Sterimol/B2: 2.51264	Sterimol/B3: 2.67151
Sterimol/B4: 9.42123	Sterimol/L: 19.4069

Surface and Volume Properties
Accessible surface: 652.031	Positive charged surface: 399.395	Negative charged surface: 252.636	Volume: 346
Hydrophobic surface: 529.554	Hydrophilic surface: 122.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.