MMsINC Database Search


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MMsINC code: MMs01285607

Type: Ionized
Formula: C₁₄H₁₂NO₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C14H13NO5S/c1-9-4-2-3-5-12(9)15-21(19,20)10-6-7-13(16)11(8-10)14(17)18/h2-8,15-16H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8671 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.07509	SlogP: 0.86492	Reactive groups: 0

Topological Properties
Globularity: 0.390439	Sterimol/B1: 2.504	Sterimol/B2: 3.77552	Sterimol/B3: 6.25083
Sterimol/B4: 6.92794	Sterimol/L: 10.8281

Surface and Volume Properties
Accessible surface: 465.819	Positive charged surface: 212.63	Negative charged surface: 253.189	Volume: 259
Hydrophobic surface: 275.464	Hydrophilic surface: 190.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01285606
ENAMINE-ZINC02685309