MMsINC Database Search


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MMsINC code: MMs03807704

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9652 kcal/mol

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

Topological Properties
Globularity: 0.0708609	Sterimol/B1: 2.22303	Sterimol/B2: 3.42946	Sterimol/B3: 5.48326
Sterimol/B4: 6.32611	Sterimol/L: 15.6571

Surface and Volume Properties
Accessible surface: 533.989	Positive charged surface: 280.204	Negative charged surface: 253.785	Volume: 284
Hydrophobic surface: 269.705	Hydrophilic surface: 264.284

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: no related molecules available.