MMsINC Database Search


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MMsINC code: MMs03674046

Type: Ionized
Formula: C₁₈H₁₉O₅S-

SMILES:

S(CC(O)CC(O)c1ccc(cc1)CO)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H20O5S/c19-10-12-1-3-13(4-2-12)17(21)9-15(20)11-24-16-7-5-14(6-8-16)18(22)23/h1-8,15,17,19-21H,9-11H2,(H,22,23)/p-1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3214 kcal/mol

Physical Properties
Molecular Weight: 347.411 g/mol	logS: -3.97174	SlogP: 1.481	Reactive groups: 0

Topological Properties
Globularity: 0.0508479	Sterimol/B1: 2.41322	Sterimol/B2: 4.13685	Sterimol/B3: 4.83289
Sterimol/B4: 5.24506	Sterimol/L: 19.873

Surface and Volume Properties
Accessible surface: 621.264	Positive charged surface: 347.398	Negative charged surface: 273.866	Volume: 323.625
Hydrophobic surface: 371.532	Hydrophilic surface: 249.732

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs03674045
PUBCHEM-ZINC06322107