MMsINC Database Search


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MMsINC code: MMs02521171

Type: Ionized
Formula: C₁₁H₁₁N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1c2c(n(C)c1C(OC)=O)cccc2

InChI:

InChI=1/C11H11N2O4S/c1-13-8-6-4-3-5-7(8)10(18(12,15)16)9(13)11(14)17-2/h3-6H,1-2H3,(H-,12,15,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.952 kcal/mol

Physical Properties
Molecular Weight: 267.285 g/mol	logS: -2.35444	SlogP: 1.2957	Reactive groups: 0

Topological Properties
Globularity: 0.0660964	Sterimol/B1: 2.12314	Sterimol/B2: 2.96457	Sterimol/B3: 3.26294
Sterimol/B4: 7.87777	Sterimol/L: 12.5546

Surface and Volume Properties
Accessible surface: 438.248	Positive charged surface: 239.992	Negative charged surface: 192.873	Volume: 224.75
Hydrophobic surface: 315.935	Hydrophilic surface: 122.313

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02521170
NIH-ZINC00295802