MMsINC Database Search


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

MMsINC code: MMs00641478

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1NCc1cc(OC)ccc1O

InChI:

InChI=1/C19H23NO4S/c1-3-24-19(22)17-14-6-4-5-7-16(14)25-18(17)20-11-12-10-13(23-2)8-9-15(12)21/h8-10,20-21H,3-7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4198 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -4.40043	SlogP: 4.39624	Reactive groups: 0

Topological Properties
Globularity: 0.070824	Sterimol/B1: 2.44859	Sterimol/B2: 3.85655	Sterimol/B3: 4.21334
Sterimol/B4: 9.87549	Sterimol/L: 17.2662

Surface and Volume Properties
Accessible surface: 634.6	Positive charged surface: 443.494	Negative charged surface: 191.106	Volume: 343.5
Hydrophobic surface: 528.65	Hydrophilic surface: 105.95

Pharmacophoric Properties
Hydrogen bond donors: 2	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.