MMsINC Database Search


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MMsINC code: MMs01675885

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(cc1)C(C)C)\c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C24H22N2O2S/c1-17(2)19-14-12-18(13-15-19)16-23(29(27,28)20-8-4-3-5-9-20)24-25-21-10-6-7-11-22(21)26-24/h3-17H,1-2H3,(H,25,26)/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.387 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.38862	SlogP: 5.6583	Reactive groups: 0

Topological Properties
Globularity: 0.128312	Sterimol/B1: 2.24573	Sterimol/B2: 4.73498	Sterimol/B3: 6.29
Sterimol/B4: 7.42571	Sterimol/L: 16.4982

Surface and Volume Properties
Accessible surface: 661.643	Positive charged surface: 367.284	Negative charged surface: 294.359	Volume: 386.25
Hydrophobic surface: 544.177	Hydrophilic surface: 117.466

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.