MMsINC Database Search


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

MMsINC code: MMs00157088

Type: Ionized
Formula: C₂₁H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H18N2O5S/c24-20(23-19-12-5-4-11-18(19)21(25)26)16-9-6-10-17(13-16)29(27,28)22-14-15-7-2-1-3-8-15/h1-13,22H,14H2,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4819 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -5.1906	SlogP: 2.0473	Reactive groups: 0

Topological Properties
Globularity: 0.097052	Sterimol/B1: 2.50812	Sterimol/B2: 3.39449	Sterimol/B3: 6.21413
Sterimol/B4: 7.19579	Sterimol/L: 18.8183

Surface and Volume Properties
Accessible surface: 664.942	Positive charged surface: 312.098	Negative charged surface: 352.844	Volume: 366.75
Hydrophobic surface: 470.245	Hydrophilic surface: 194.697

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:

MMs00157087
ASINEX-ZINC00754835