MMsINC Database Search


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MMsINC code: MMs02939104

Type: Neutral
Formula: C₂₅H₂₃NO₅S

SMILES:

S(=O)(=O)(\C(=C\c1cc(OCC)c(OCc2cc(OC)ccc2)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C25H23NO5S/c1-3-30-25-16-19(15-23(17-26)32(27,28)22-10-5-4-6-11-22)12-13-24(25)31-18-20-8-7-9-21(14-20)29-2/h4-16H,3,18H2,1-2H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.633 kcal/mol

Physical Properties
Molecular Weight: 449.527 g/mol	logS: -6.48846	SlogP: 5.27768	Reactive groups: 0

Topological Properties
Globularity: 0.079026	Sterimol/B1: 2.38126	Sterimol/B2: 4.16686	Sterimol/B3: 4.75452
Sterimol/B4: 9.44433	Sterimol/L: 20.3518

Surface and Volume Properties
Accessible surface: 767.585	Positive charged surface: 449.255	Negative charged surface: 318.33	Volume: 421.375
Hydrophobic surface: 614.777	Hydrophilic surface: 152.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.