MMsINC Database Search


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MMsINC code: MMs01061085

Type: Neutral
Formula: C₁₉H₁₇NO₃S

SMILES:

S(C)c1nc2c(cccc2)c(OCc2ccccc2)c1C(OC)=O

InChI:

InChI=1/C19H17NO3S/c1-22-19(21)16-17(23-12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)20-18(16)24-2/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0061 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -5.50609	SlogP: 4.5887	Reactive groups: 0

Topological Properties
Globularity: 0.0260668	Sterimol/B1: 2.20036	Sterimol/B2: 2.45949	Sterimol/B3: 3.72005
Sterimol/B4: 10.3783	Sterimol/L: 15.5954

Surface and Volume Properties
Accessible surface: 576.737	Positive charged surface: 324.117	Negative charged surface: 248.284	Volume: 323
Hydrophobic surface: 485.816	Hydrophilic surface: 90.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.