MMsINC Database Search


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

MMsINC code: MMs02012317

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2c3c(ccc2)cccc3)CC1

InChI:

InChI=1/C16H17NO4S/c18-16(17-13-8-9-22(19,20)11-13)10-21-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13H,8-11H2,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1539 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.94749	SlogP: 1.5219	Reactive groups: 0

Topological Properties
Globularity: 0.0307549	Sterimol/B1: 3.16866	Sterimol/B2: 3.34585	Sterimol/B3: 3.84047
Sterimol/B4: 6.83279	Sterimol/L: 16.8878

Surface and Volume Properties
Accessible surface: 557.688	Positive charged surface: 302.744	Negative charged surface: 243.874	Volume: 286.375
Hydrophobic surface: 433.313	Hydrophilic surface: 124.375

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.