MMsINC Database Search


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MMsINC code: MMs01269384

Type: Neutral
Formula: C₁₂H₁₅NO₇S

SMILES:

S(=O)(=O)(NC(CC(O)=O)C(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C12H15NO7S/c1-2-20-8-3-5-9(6-4-8)21(18,19)13-10(12(16)17)7-11(14)15/h3-6,10,13H,2,7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3441 kcal/mol

Physical Properties
Molecular Weight: 317.318 g/mol	logS: -1.47405	SlogP: 0.2915	Reactive groups: 0

Topological Properties
Globularity: 0.0778494	Sterimol/B1: 3.47649	Sterimol/B2: 3.61412	Sterimol/B3: 3.61681
Sterimol/B4: 5.89455	Sterimol/L: 16.2283

Surface and Volume Properties
Accessible surface: 513.442	Positive charged surface: 305.886	Negative charged surface: 207.556	Volume: 260.875
Hydrophobic surface: 253.522	Hydrophilic surface: 259.92

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01269385
ENAMINE-ZINC02641479