MMsINC Database Search


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MMsINC code: MMs00159385

Type: Neutral
Formula: C₂₃H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc2c(cc1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C23H24N2O5S/c1-29-20-8-10-22(11-9-20)31(27,28)25-14-12-24(13-15-25)23(26)17-30-21-7-6-18-4-2-3-5-19(18)16-21/h2-11,16H,12-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.247 kcal/mol

Physical Properties
Molecular Weight: 440.52 g/mol	logS: -5.28684	SlogP: 2.7603	Reactive groups: 0

Topological Properties
Globularity: 0.0593493	Sterimol/B1: 2.32607	Sterimol/B2: 2.36332	Sterimol/B3: 6.2663
Sterimol/B4: 7.75872	Sterimol/L: 21.8408

Surface and Volume Properties
Accessible surface: 718.298	Positive charged surface: 441.829	Negative charged surface: 265.041	Volume: 405.125
Hydrophobic surface: 612.49	Hydrophilic surface: 105.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.