MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02365448

Type: Neutral
Formula: C₁₅H₁₅NO₆S

SMILES:

S(=O)(=O)(c1cc(cc(O)c1O)CC(N)C(O)=O)c1ccccc1

InChI:

InChI=1/C15H15NO6S/c16-11(15(19)20)6-9-7-12(17)14(18)13(8-9)23(21,22)10-4-2-1-3-5-10/h1-5,7-8,11,17-18H,6,16H2,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0489 kcal/mol

Physical Properties
Molecular Weight: 337.352 g/mol	logS: -2.34776	SlogP: 0.88497	Reactive groups: 0

Topological Properties
Globularity: 0.0872812	Sterimol/B1: 2.21194	Sterimol/B2: 3.31613	Sterimol/B3: 5.55549
Sterimol/B4: 6.36812	Sterimol/L: 15.9569

Surface and Volume Properties
Accessible surface: 535.876	Positive charged surface: 281.889	Negative charged surface: 253.987	Volume: 283.25
Hydrophobic surface: 270.479	Hydrophilic surface: 265.397

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.