MMsINC Database Search


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MMsINC code: MMs02268539

Type: Neutral
Formula: C₁₃H₁₅NO₅S

SMILES:

S(CCC(O)=O)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C13H15NO5S/c1-2-19-12(17)9-3-5-10(6-4-9)14-13(18)20-8-7-11(15)16/h3-6H,2,7-8H2,1H3,(H,14,18)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2028 kcal/mol

Physical Properties
Molecular Weight: 297.331 g/mol	logS: -3.22151	SlogP: 2.6031	Reactive groups: 0

Topological Properties
Globularity: 0.0160491	Sterimol/B1: 2.4761	Sterimol/B2: 3.48091	Sterimol/B3: 3.97506
Sterimol/B4: 3.99145	Sterimol/L: 20.1811

Surface and Volume Properties
Accessible surface: 553.295	Positive charged surface: 338.284	Negative charged surface: 215.011	Volume: 262.75
Hydrophobic surface: 309.998	Hydrophilic surface: 243.297

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02268540
NCID-ZINC01620316