MMsINC Database Search


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

MMsINC code: MMs00995915

Type: Ionized
Formula: C₁₈H₁₅N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C=2Oc3c(cc(cc3C)C)C(=O)C=2)cc1

InChI:

InChI=1/C18H16N2O5S/c1-10-7-11(2)17-14(8-10)15(21)9-16(25-17)18(22)20-12-3-5-13(6-4-12)26(19,23)24/h3-9H,1-2H3,(H3,19,20,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3156 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -5.66241	SlogP: 2.37274	Reactive groups: 1

Topological Properties
Globularity: 0.011301	Sterimol/B1: 2.84263	Sterimol/B2: 3.33737	Sterimol/B3: 4.16819
Sterimol/B4: 5.9049	Sterimol/L: 18.7532

Surface and Volume Properties
Accessible surface: 596.46	Positive charged surface: 283.403	Negative charged surface: 313.056	Volume: 319.75
Hydrophobic surface: 410.918	Hydrophilic surface: 185.542

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

MMs00995914
CHEMDIV-ZINC05348674