MMsINC Database Search


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MMsINC code: MMs01376120

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1ccccc1C(OC)=O

InChI:

InChI=1/C15H15NO5S/c1-20-13-9-5-4-8-12(13)16-22(18,19)14-10-6-3-7-11(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)=76.883 kcal/mol

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

Topological Properties
Globularity: 0.295528	Sterimol/B1: 2.41425	Sterimol/B2: 3.49814	Sterimol/B3: 5.46158
Sterimol/B4: 8.78695	Sterimol/L: 11.3325

Surface and Volume Properties
Accessible surface: 503.832	Positive charged surface: 323.163	Negative charged surface: 180.669	Volume: 281.25
Hydrophobic surface: 420.495	Hydrophilic surface: 83.337

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.