MMsINC Database Search


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

MMsINC code: MMs01783221

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(NCCCC(Oc1cc2OC(=O)C=C(c2cc1)CCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO6S/c1-3-5-17-14-23(26)30-21-15-18(9-12-20(17)21)29-22(25)6-4-13-24-31(27,28)19-10-7-16(2)8-11-19/h7-12,14-15,24H,3-6,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4023 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -6.66793	SlogP: 3.76162	Reactive groups: 0

Topological Properties
Globularity: 0.04071	Sterimol/B1: 3.19653	Sterimol/B2: 3.74502	Sterimol/B3: 5.7877
Sterimol/B4: 6.98786	Sterimol/L: 23.1324

Surface and Volume Properties
Accessible surface: 748.971	Positive charged surface: 433.197	Negative charged surface: 315.774	Volume: 406.375
Hydrophobic surface: 544.274	Hydrophilic surface: 204.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.