MMsINC Database Search


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

MMsINC code: MMs01424277

Type: Neutral
Formula: C₂₁H₂₃NO₅S

SMILES:

S(=O)(=O)(CCC(OCC(=O)Nc1cc2CCCc2cc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO5S/c1-15-5-9-19(10-6-15)28(25,26)12-11-21(24)27-14-20(23)22-18-8-7-16-3-2-4-17(16)13-18/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6903 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -5.64703	SlogP: 2.82936	Reactive groups: 1

Topological Properties
Globularity: 0.0193639	Sterimol/B1: 2.55061	Sterimol/B2: 3.14135	Sterimol/B3: 4.26966
Sterimol/B4: 5.82223	Sterimol/L: 24.2515

Surface and Volume Properties
Accessible surface: 708.014	Positive charged surface: 427.855	Negative charged surface: 280.159	Volume: 371.25
Hydrophobic surface: 561.916	Hydrophilic surface: 146.098

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.