MMsINC Database Search


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MMsINC code: MMs02308902

Type: Ionized
Formula: C₁₃H₁₂NO₄S-

SMILES:

S(=O)(=O)([O-])c1c2c(cccc2N(C(=O)C)C)ccc1

InChI:

InChI=1/C13H13NO4S/c1-9(15)14(2)11-7-3-5-10-6-4-8-12(13(10)11)19(16,17)18/h3-8H,1-2H3,(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.697 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -3.48781	SlogP: 1.7266	Reactive groups: 0

Topological Properties
Globularity: 0.173198	Sterimol/B1: 2.60594	Sterimol/B2: 4.66603	Sterimol/B3: 5.27466
Sterimol/B4: 6.06991	Sterimol/L: 11.2554

Surface and Volume Properties
Accessible surface: 434.892	Positive charged surface: 215.594	Negative charged surface: 212.557	Volume: 240
Hydrophobic surface: 327.106	Hydrophilic surface: 107.786

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02308901
NCID-ZINC01672825