MMsINC Database Search


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

CHEMBRIDGE-ZINC01159347

MMsINC code: MMs00675431

Type: Ionized
Formula: C₂₁H₁₇N₂O₅S-

SMILES:

S=C(Nc1cc(ccc1OC)C(=O)[O-])NC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C21H18N2O5S/c1-27-17-8-7-14(20(25)26)10-16(17)22-21(29)23-19(24)15-9-12-5-3-4-6-13(12)11-18(15)28-2/h3-11H,1-2H3,(H,25,26)(H2,22,23,24,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.902 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -7.02685	SlogP: 2.3473	Reactive groups: 0

Topological Properties
Globularity: 0.14554	Sterimol/B1: 2.14544	Sterimol/B2: 4.5463	Sterimol/B3: 7.25481
Sterimol/B4: 8.35331	Sterimol/L: 17.0056

Surface and Volume Properties
Accessible surface: 674.253	Positive charged surface: 378.988	Negative charged surface: 287.287	Volume: 372.5
Hydrophobic surface: 465.249	Hydrophilic surface: 209.004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00675430
CHEMBRIDGE-ZINC01159347