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MMsINC code: MMs01704853

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C15H15NO5S/c1-10(11-5-3-2-4-6-11)16-22(20,21)12-7-8-14(17)13(9-12)15(18)19/h2-10,16-17H,1H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.365 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -2.92542	SlogP: 2.2254	Reactive groups: 0

Topological Properties
Globularity: 0.0819378	Sterimol/B1: 2.13168	Sterimol/B2: 4.71848	Sterimol/B3: 4.99511
Sterimol/B4: 5.76633	Sterimol/L: 15.4208

Surface and Volume Properties
Accessible surface: 522.465	Positive charged surface: 270.4	Negative charged surface: 252.066	Volume: 278
Hydrophobic surface: 299.677	Hydrophilic surface: 222.788

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01704854
ENAMINE-ZINC06848309