MMsINC Database Search


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MMsINC code: MMs03216239

Type: Neutral
Formula: C₂₄H₂₈N₂O₂S

SMILES:

S(=O)(=O)(C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C24H28N2O2S/c1-18-6-16-23(17-7-18)29(27,28)24(19-8-12-21(13-9-19)25(2)3)20-10-14-22(15-11-20)26(4)5/h6-17,24H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.382 kcal/mol

Physical Properties
Molecular Weight: 408.566 g/mol	logS: -5.39011	SlogP: 4.78582	Reactive groups: 0

Topological Properties
Globularity: 0.248445	Sterimol/B1: 2.46762	Sterimol/B2: 3.15372	Sterimol/B3: 7.04226
Sterimol/B4: 9.25204	Sterimol/L: 16.2248

Surface and Volume Properties
Accessible surface: 665.661	Positive charged surface: 482.725	Negative charged surface: 182.936	Volume: 401.75
Hydrophobic surface: 609.823	Hydrophilic surface: 55.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.