MMsINC Database Search


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MMsINC code: MMs01722439

Type: Neutral
Formula: C₁₂H₁₅NO₇S

SMILES:

S(=O)(=O)(NCCCC(O)=O)c1cc(C(O)=O)c(OC)cc1

InChI:

InChI=1/C12H15NO7S/c1-20-10-5-4-8(7-9(10)12(16)17)21(18,19)13-6-2-3-11(14)15/h4-5,7,13H,2-3,6H2,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5663 kcal/mol

Physical Properties
Molecular Weight: 317.318 g/mol	logS: -1.32217	SlogP: 0.5365	Reactive groups: 0

Topological Properties
Globularity: 0.128275	Sterimol/B1: 2.31356	Sterimol/B2: 5.08266	Sterimol/B3: 5.27588
Sterimol/B4: 6.38022	Sterimol/L: 15.7474

Surface and Volume Properties
Accessible surface: 538.226	Positive charged surface: 339.371	Negative charged surface: 198.855	Volume: 261.375
Hydrophobic surface: 258.863	Hydrophilic surface: 279.363

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01722440
ENAMINE-ZINC07089910