MMsINC Database Search


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MMsINC code: MMs02783882

Type: Neutral
Formula: C₁₉H₁₅NO₅S

SMILES:

S1\C(=C/c2cc(OC)c(OC(=O)c3ccc(cc3)C)cc2)\C(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.203 kcal/mol

Physical Properties
Molecular Weight: 369.397 g/mol	logS: -5.72902	SlogP: 3.54672	Reactive groups: 0

Topological Properties
Globularity: 0.037104	Sterimol/B1: 3.37679	Sterimol/B2: 3.99158	Sterimol/B3: 4.40924
Sterimol/B4: 7.02616	Sterimol/L: 19.1034

Surface and Volume Properties
Accessible surface: 616.436	Positive charged surface: 348.31	Negative charged surface: 268.126	Volume: 324.625
Hydrophobic surface: 417.228	Hydrophilic surface: 199.208

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.