MMsINC Database Search


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

MMsINC code: MMs00175380

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C20H25NO5S/c1-3-25-18-9-10-19(17-8-6-5-7-16(17)18)27(23,24)21-13-11-15(12-14-21)20(22)26-4-2/h5-10,15H,3-4,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5363 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -4.59815	SlogP: 3.2023	Reactive groups: 0

Topological Properties
Globularity: 0.0634275	Sterimol/B1: 2.35237	Sterimol/B2: 3.70586	Sterimol/B3: 3.9072
Sterimol/B4: 10.2988	Sterimol/L: 17.3343

Surface and Volume Properties
Accessible surface: 649.304	Positive charged surface: 424.091	Negative charged surface: 214.727	Volume: 362.875
Hydrophobic surface: 518.918	Hydrophilic surface: 130.386

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.