MMsINC Database Search


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

MMsINC code: MMs00946820

Type: Ionized
Formula: C₁₈H₂₁N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H22N2O5S/c1-24-16-8-5-14(11-17(16)25-2)12-18(21)20-10-9-13-3-6-15(7-4-13)26(19,22)23/h3-8,11H,9-10,12H2,1-2H3,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3753 kcal/mol

Physical Properties
Molecular Weight: 377.441 g/mol	logS: -3.77361	SlogP: 1.57674	Reactive groups: 0

Topological Properties
Globularity: 0.0641374	Sterimol/B1: 2.25014	Sterimol/B2: 2.85959	Sterimol/B3: 5.94105
Sterimol/B4: 7.0377	Sterimol/L: 20.568

Surface and Volume Properties
Accessible surface: 669.011	Positive charged surface: 428.98	Negative charged surface: 240.031	Volume: 344.875
Hydrophobic surface: 508.703	Hydrophilic surface: 160.308

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

MMs00946819
CHEMDIV-ZINC04754357