MMsINC Database Search


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

MMsINC code: MMs02912740

Type: Neutral
Formula: C₁₆H₂₃NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C16H23NO4S/c1-10(2)8-13(16(19)21-4)17-15(18)12-7-6-11(22-5)9-14(12)20-3/h6-7,9-10,13H,8H2,1-5H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0851 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -4.57038	SlogP: 2.7346	Reactive groups: 0

Topological Properties
Globularity: 0.0748674	Sterimol/B1: 2.17821	Sterimol/B2: 4.89694	Sterimol/B3: 5.70593
Sterimol/B4: 6.14793	Sterimol/L: 16.0874

Surface and Volume Properties
Accessible surface: 597.103	Positive charged surface: 413.856	Negative charged surface: 183.247	Volume: 317.25
Hydrophobic surface: 454.642	Hydrophilic surface: 142.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.