MMsINC Database Search


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MMsINC code: MMs01375395

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(Nc1cc(OC)ccc1)c1ccccc1C(OC)=O

InChI:

InChI=1/C15H15NO5S/c1-20-12-7-5-6-11(10-12)16-22(18,19)14-9-4-3-8-13(14)15(17)21-2/h3-10,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7771 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.47883	SlogP: 2.2826	Reactive groups: 0

Topological Properties
Globularity: 0.277317	Sterimol/B1: 3.31767	Sterimol/B2: 3.43872	Sterimol/B3: 5.90858
Sterimol/B4: 7.00214	Sterimol/L: 12.7646

Surface and Volume Properties
Accessible surface: 525.449	Positive charged surface: 342.057	Negative charged surface: 183.392	Volume: 279.75
Hydrophobic surface: 433.647	Hydrophilic surface: 91.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.