MMsINC Database Search


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

MMsINC code: MMs01454538

Type: Ionized
Formula: C₁₈H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(NCC(=O)Nc1c(cccc1C)C)c1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C18H20N2O5S/c1-11-7-8-14(9-15(11)18(22)23)26(24,25)19-10-16(21)20-17-12(2)5-4-6-13(17)3/h4-9,19H,10H2,1-3H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7187 kcal/mol

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -4.244	SlogP: 0.89236	Reactive groups: 0

Topological Properties
Globularity: 0.110388	Sterimol/B1: 2.13315	Sterimol/B2: 4.20273	Sterimol/B3: 5.61867
Sterimol/B4: 7.22545	Sterimol/L: 17.2475

Surface and Volume Properties
Accessible surface: 598.608	Positive charged surface: 315.689	Negative charged surface: 282.919	Volume: 339.125
Hydrophobic surface: 426.974	Hydrophilic surface: 171.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01454537
ENAMINE-ZINC03456818