MMsINC Database Search


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

MMsINC code: MMs01590740

Type: Neutral
Formula: C₂₂H₂₃NO₃S

SMILES:

S(C)c1ccc(cc1)\C=C\C(=O)c1ccc(OCC(=O)N2CCCC2)cc1

InChI:

InChI=1/C22H23NO3S/c1-27-20-11-4-17(5-12-20)6-13-21(24)18-7-9-19(10-8-18)26-16-22(25)23-14-2-3-15-23/h4-13H,2-3,14-16H2,1H3/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.004 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -5.65425	SlogP: 4.3058	Reactive groups: 1

Topological Properties
Globularity: 0.00730452	Sterimol/B1: 2.41414	Sterimol/B2: 2.5754	Sterimol/B3: 3.09935
Sterimol/B4: 10.4432	Sterimol/L: 20.372

Surface and Volume Properties
Accessible surface: 693.055	Positive charged surface: 400.943	Negative charged surface: 292.112	Volume: 371.875
Hydrophobic surface: 569.404	Hydrophilic surface: 123.651

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.