MMsINC Database Search


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

MMsINC code: MMs00439391

Type: Ionized
Formula: C₁₇H₁₅N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2oc3c(cc(cc3)C)c2C)cc1

InChI:

InChI=1/C17H16N2O4S/c1-10-3-8-15-14(9-10)11(2)16(23-15)17(20)19-12-4-6-13(7-5-12)24(18,21)22/h3-9H,1-2H3,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6038 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -5.83851	SlogP: 3.27354	Reactive groups: 0

Topological Properties
Globularity: 0.0114762	Sterimol/B1: 2.83869	Sterimol/B2: 3.34756	Sterimol/B3: 3.88706
Sterimol/B4: 5.39985	Sterimol/L: 18.6795

Surface and Volume Properties
Accessible surface: 582.667	Positive charged surface: 289.5	Negative charged surface: 287.714	Volume: 304.625
Hydrophobic surface: 436.273	Hydrophilic surface: 146.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00439390
ASINEX-ZINC05032605