MMsINC Database Search


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

MMsINC code: MMs00880356

Type: Neutral
Formula: C₂₁H₂₃NO₅S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(OC(C)C)=O)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C21H23NO5S/c1-12(2)26-21(23)20-15(5)27-18-8-7-16(11-17(18)20)22-28(24,25)19-9-6-13(3)10-14(19)4/h6-12,22H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5255 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -6.47598	SlogP: 4.72406	Reactive groups: 0

Topological Properties
Globularity: 0.218443	Sterimol/B1: 2.12186	Sterimol/B2: 4.2929	Sterimol/B3: 6.53644
Sterimol/B4: 8.30663	Sterimol/L: 15.2818

Surface and Volume Properties
Accessible surface: 658.288	Positive charged surface: 370.014	Negative charged surface: 283.255	Volume: 372.875
Hydrophobic surface: 506.494	Hydrophilic surface: 151.794

Pharmacophoric Properties
Hydrogen bond donors: 1	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.