MMsINC Database Search


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MMsINC code: MMs00496261

Type: Ionized
Formula: C₁₄H₁₂NO₄S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13NO4S/c16-14(17)13(11-7-3-1-4-8-11)15-20(18,19)12-9-5-2-6-10-12/h1-10,13,15H,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2558 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.24705	SlogP: 0.5516	Reactive groups: 0

Topological Properties
Globularity: 0.100805	Sterimol/B1: 3.6376	Sterimol/B2: 3.92105	Sterimol/B3: 4.3797
Sterimol/B4: 4.92589	Sterimol/L: 14.4598

Surface and Volume Properties
Accessible surface: 479.46	Positive charged surface: 211.369	Negative charged surface: 268.091	Volume: 255.5
Hydrophobic surface: 345.367	Hydrophilic surface: 134.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00496260
CHEMBLOCK-ZINC00091169