MMsINC Database Search


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MMsINC code: MMs03223649

Type: Neutral
Formula: C₁₉H₁₅NO₅S

SMILES:

S1\C(=C\c2cc(OCC)c(OC(=O)c3ccccc3)cc2)\C(=O)NC1=O

InChI:

InChI=1/C19H15NO5S/c1-2-24-15-10-12(11-16-17(21)20-19(23)26-16)8-9-14(15)25-18(22)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,20,21,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3886 kcal/mol

Physical Properties
Molecular Weight: 369.397 g/mol	logS: -5.58231	SlogP: 3.6284	Reactive groups: 0

Topological Properties
Globularity: 0.0602694	Sterimol/B1: 2.51688	Sterimol/B2: 3.29065	Sterimol/B3: 4.35022
Sterimol/B4: 8.13566	Sterimol/L: 18.9361

Surface and Volume Properties
Accessible surface: 626.701	Positive charged surface: 336.775	Negative charged surface: 289.926	Volume: 324.25
Hydrophobic surface: 409.512	Hydrophilic surface: 217.189

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.