MMsINC Database Search


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MMsINC code: MMs01342137

Type: Neutral
Formula: C₂₅H₂₅NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(Oc1ccc(cc1C)-c1ccc(cc1)C)=O

InChI:

InChI=1/C25H25NO5S/c1-18-3-5-20(6-4-18)22-9-12-24(19(2)17-22)31-25(27)21-7-10-23(11-8-21)32(28,29)26-13-15-30-16-14-26/h3-12,17H,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.167 kcal/mol

Physical Properties
Molecular Weight: 451.543 g/mol	logS: -6.76475	SlogP: 4.21054	Reactive groups: 0

Topological Properties
Globularity: 0.0297945	Sterimol/B1: 3.61545	Sterimol/B2: 4.00971	Sterimol/B3: 4.09763
Sterimol/B4: 4.329	Sterimol/L: 23.1519

Surface and Volume Properties
Accessible surface: 737.85	Positive charged surface: 430.498	Negative charged surface: 296.971	Volume: 422.625
Hydrophobic surface: 647.602	Hydrophilic surface: 90.248

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.