MMsINC Database Search


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

MMsINC code: MMs01672515

Type: Neutral
Formula: C₁₈H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CC1OC(=O)c2c1cccc2

InChI:

InChI=1/C18H18N2O5S/c19-26(23,24)13-7-5-12(6-8-13)9-10-20-17(21)11-16-14-3-1-2-4-15(14)18(22)25-16/h1-8,16H,9-11H2,(H,20,21)(H2,19,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6634 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -3.99948	SlogP: 1.38997	Reactive groups: 0

Topological Properties
Globularity: 0.0251591	Sterimol/B1: 2.4383	Sterimol/B2: 3.37153	Sterimol/B3: 3.95035
Sterimol/B4: 6.4963	Sterimol/L: 21.2312

Surface and Volume Properties
Accessible surface: 640.075	Positive charged surface: 352.631	Negative charged surface: 287.444	Volume: 329.875
Hydrophobic surface: 392.622	Hydrophilic surface: 247.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01672516
ENAMINE-ZINC06552707