MMsINC Database Search


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

MMsINC code: MMs01492899

Type: Neutral
Formula: C₁₇H₁₈N₂O₇S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C17H18N2O7S/c18-27(24,25)13-4-1-11(2-5-13)7-8-19-16(22)10-26-17(23)14-6-3-12(20)9-15(14)21/h1-6,9,20-21H,7-8,10H2,(H,19,22)(H2,18,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.845 kcal/mol

Physical Properties
Molecular Weight: 394.404 g/mol	logS: -3.27126	SlogP: 0.26087	Reactive groups: 0

Topological Properties
Globularity: 0.021495	Sterimol/B1: 2.48377	Sterimol/B2: 3.46664	Sterimol/B3: 4.82535
Sterimol/B4: 5.119	Sterimol/L: 22.1571

Surface and Volume Properties
Accessible surface: 659.185	Positive charged surface: 388.919	Negative charged surface: 270.266	Volume: 333.375
Hydrophobic surface: 347.035	Hydrophilic surface: 312.15

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01492900
ENAMINE-ZINC03529471