MMsINC Database Search


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

MMsINC code: MMs01511245

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O5S/c1-23-14-4-6-15(7-5-14)24-12-17(20)19-11-10-13-2-8-16(9-3-13)25(18,21)22/h2-9H,10-12H2,1H3,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7411 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -3.71419	SlogP: 1.08027	Reactive groups: 0

Topological Properties
Globularity: 0.021323	Sterimol/B1: 1.98652	Sterimol/B2: 3.61647	Sterimol/B3: 3.61993
Sterimol/B4: 5.70075	Sterimol/L: 22.9679

Surface and Volume Properties
Accessible surface: 647.944	Positive charged surface: 402.31	Negative charged surface: 245.634	Volume: 326.625
Hydrophobic surface: 445.949	Hydrophilic surface: 201.995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01511246
ENAMINE-ZINC03565722