MMsINC Database Search


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MMsINC code: MMs01376463

Type: Neutral
Formula: C₂₅H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(Oc1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C25H23NO5S/c27-25(31-23-11-9-22(10-12-23)21-4-2-1-3-5-21)15-8-20-6-13-24(14-7-20)32(28,29)26-16-18-30-19-17-26/h1-15H,16-19H2/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.644 kcal/mol

Physical Properties
Molecular Weight: 449.527 g/mol	logS: -6.63618	SlogP: 3.9933	Reactive groups: 0

Topological Properties
Globularity: 0.0232007	Sterimol/B1: 3.36435	Sterimol/B2: 4.22778	Sterimol/B3: 4.33652
Sterimol/B4: 4.64207	Sterimol/L: 24.5323

Surface and Volume Properties
Accessible surface: 742.71	Positive charged surface: 406.761	Negative charged surface: 323.651	Volume: 415.75
Hydrophobic surface: 640.565	Hydrophilic surface: 102.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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.