MMsINC Database Search


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

IBS-ZINC01252667

MMsINC code: MMs01764366

Type: Ionized
Formula: C₂₁H₁₅N₂O₅S-

SMILES:

S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)Nc2ccccc2C(=O)[O-])C1=O

InChI:

InChI=1/C21H16N2O5S/c24-18(22-16-11-5-4-10-15(16)20(26)27)13-23-19(25)17(29-21(23)28)12-6-9-14-7-2-1-3-8-14/h1-12H,13H2,(H,22,24)(H,26,27)/p-1/b9-6+,17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0094 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.426 g/mol	logS: -6.03022	SlogP: 2.2813	Reactive groups: 0

Topological Properties
Globularity: 0.0311137	Sterimol/B1: 3.60616	Sterimol/B2: 4.38089	Sterimol/B3: 4.7207
Sterimol/B4: 4.96373	Sterimol/L: 21.7077

Surface and Volume Properties
Accessible surface: 673.344	Positive charged surface: 307.555	Negative charged surface: 365.789	Volume: 363.125
Hydrophobic surface: 444.095	Hydrophilic surface: 229.249

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:

MMs01764365
IBS-ZINC01252667