MMsINC Database Search


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MMsINC code: MMs02031539

Type: Neutral
Formula: C₂₂H₁₉NO₃S

SMILES:

s1c(cc(NC(=O)\C=C\c2ccccc2)c1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C22H19NO3S/c1-2-26-22(25)21-18(15-19(27-21)17-11-7-4-8-12-17)23-20(24)14-13-16-9-5-3-6-10-16/h3-15H,2H2,1H3,(H,23,24)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0991 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -6.77148	SlogP: 5.2437	Reactive groups: 0

Topological Properties
Globularity: 0.00412821	Sterimol/B1: 2.40497	Sterimol/B2: 2.49122	Sterimol/B3: 2.54737
Sterimol/B4: 12.9275	Sterimol/L: 18.5519

Surface and Volume Properties
Accessible surface: 674.692	Positive charged surface: 355.746	Negative charged surface: 318.946	Volume: 360.625
Hydrophobic surface: 586.419	Hydrophilic surface: 88.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.