MMsINC Database Search


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MMsINC code: MMs01524827

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1c2c(ccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O4S/c1-18-9-11-20(12-10-18)30(27,28)25-15-13-24(14-16-25)23(26)17-29-22-8-4-6-19-5-2-3-7-21(19)22/h2-12H,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.343 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.71038	SlogP: 3.06012	Reactive groups: 0

Topological Properties
Globularity: 0.0742172	Sterimol/B1: 2.50435	Sterimol/B2: 2.51564	Sterimol/B3: 6.48889
Sterimol/B4: 7.05831	Sterimol/L: 20.8601

Surface and Volume Properties
Accessible surface: 702.374	Positive charged surface: 407.408	Negative charged surface: 283.483	Volume: 395.875
Hydrophobic surface: 612.687	Hydrophilic surface: 89.687

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.