MMsINC Database Search


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MMsINC code: MMs03360037

Type: Neutral
Formula: C₂₄H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(\N=C\c2c(cc(cc2C)C)C)cc1

InChI:

InChI=1/C24H24N2O2S/c1-17-14-18(2)23(19(3)15-17)16-25-21-8-10-22(11-9-21)29(27,28)26-13-12-20-6-4-5-7-24(20)26/h4-11,14-16H,12-13H2,1-3H3/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.529 kcal/mol

Physical Properties
Molecular Weight: 404.534 g/mol	logS: -6.65267	SlogP: 5.11383	Reactive groups: 0

Topological Properties
Globularity: 0.0540256	Sterimol/B1: 3.54299	Sterimol/B2: 3.78453	Sterimol/B3: 4.78653
Sterimol/B4: 6.32832	Sterimol/L: 19.2399

Surface and Volume Properties
Accessible surface: 680.671	Positive charged surface: 399.605	Negative charged surface: 281.066	Volume: 391.875
Hydrophobic surface: 618.377	Hydrophilic surface: 62.294

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.