MMsINC Database Search


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

MMsINC code: MMs01452310

Type: Neutral
Formula: C₂₁H₂₅NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(OCCOc2ccccc2)=O)c(cc1)C

InChI:

InChI=1/C21H25NO5S/c1-17-10-11-19(28(24,25)22-12-6-3-7-13-22)16-20(17)21(23)27-15-14-26-18-8-4-2-5-9-18/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9674 kcal/mol

Physical Properties
Molecular Weight: 403.499 g/mol	logS: -4.75296	SlogP: 3.40542	Reactive groups: 0

Topological Properties
Globularity: 0.0698009	Sterimol/B1: 2.21515	Sterimol/B2: 2.56902	Sterimol/B3: 5.15711
Sterimol/B4: 11.4083	Sterimol/L: 15.4892

Surface and Volume Properties
Accessible surface: 685.838	Positive charged surface: 444.169	Negative charged surface: 241.669	Volume: 378.375
Hydrophobic surface: 602.252	Hydrophilic surface: 83.586

Pharmacophoric Properties
Hydrogen bond donors: 0	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.