MMsINC Database Search


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MMsINC code: MMs00210510

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C23H24N2O4S/c1-18-6-10-22(11-7-18)30(27,28)25-14-12-24(13-15-25)23(26)17-29-21-9-8-19-4-2-3-5-20(19)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)=104.772 kcal/mol

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

Topological Properties
Globularity: 0.0528167	Sterimol/B1: 2.47143	Sterimol/B2: 2.54191	Sterimol/B3: 5.85735
Sterimol/B4: 7.98265	Sterimol/L: 21.4649

Surface and Volume Properties
Accessible surface: 705.422	Positive charged surface: 406.074	Negative charged surface: 287.865	Volume: 393.75
Hydrophobic surface: 609.646	Hydrophilic surface: 95.776

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.