MMsINC Database Search


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

MMsINC code: MMs02162270

Type: Ionized
Formula: C₁₈H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1C(=O)NCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H18N2O5S/c1-2-12-20(26(24,25)14-8-4-3-5-9-14)16-11-7-6-10-15(16)18(23)19-13-17(21)22/h2-11H,1,12-13H2,(H,19,23)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4539 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -4.02095	SlogP: 0.5476	Reactive groups: 0

Topological Properties
Globularity: 0.224104	Sterimol/B1: 2.31057	Sterimol/B2: 3.00899	Sterimol/B3: 5.32403
Sterimol/B4: 7.98734	Sterimol/L: 15.5962

Surface and Volume Properties
Accessible surface: 583.733	Positive charged surface: 305.344	Negative charged surface: 278.389	Volume: 336
Hydrophobic surface: 383.193	Hydrophilic surface: 200.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02162269
MAYBRIDGE-ZINC03841492