MMsINC Database Search


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MMsINC code: MMs01016823

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1c(cccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C24H24N2O3S/c1-16-7-10-21(11-8-16)30(28,29)26-14-13-19-15-20(9-12-22(19)26)24(27)25-23-17(2)5-4-6-18(23)3/h4-12,15H,13-14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.092 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -6.07102	SlogP: 4.61553	Reactive groups: 0

Topological Properties
Globularity: 0.102632	Sterimol/B1: 2.26672	Sterimol/B2: 3.74711	Sterimol/B3: 5.18859
Sterimol/B4: 8.97998	Sterimol/L: 18.6016

Surface and Volume Properties
Accessible surface: 687.138	Positive charged surface: 389.958	Negative charged surface: 297.181	Volume: 400
Hydrophobic surface: 611.058	Hydrophilic surface: 76.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.