MMsINC Database Search


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MMsINC code: MMs03316471

Type: Ionized
Formula: C₁₃H₁₂NO₄S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1cc(OC)ccc1OC

InChI:

InChI=1/C13H13NO4S/c1-7-11(13(15)16)19-12(14-7)9-6-8(17-2)4-5-10(9)18-3/h4-6H,1-3H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8777 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -3.73709	SlogP: 1.49922	Reactive groups: 0

Topological Properties
Globularity: 0.0566124	Sterimol/B1: 2.15402	Sterimol/B2: 2.93609	Sterimol/B3: 4.827
Sterimol/B4: 7.72472	Sterimol/L: 14.1642

Surface and Volume Properties
Accessible surface: 490.308	Positive charged surface: 313.326	Negative charged surface: 176.982	Volume: 248.75
Hydrophobic surface: 382.679	Hydrophilic surface: 107.629

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03316470
PUBCHEM-ZINC05592384