MMsINC Database Search


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MMsINC code: MMs01031257

Type: Neutral
Formula: C₂₄H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1c(cccc1CC)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H28N2O2S/c1-3-19-14-11-15-20(4-2)24(19)26-23(21-12-7-5-8-13-21)18-25-29(27,28)22-16-9-6-10-17-22/h5-17,23,25-26H,3-4,18H2,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.749 kcal/mol

Physical Properties
Molecular Weight: 408.566 g/mol	logS: -5.93294	SlogP: 5.03854	Reactive groups: 0

Topological Properties
Globularity: 0.147875	Sterimol/B1: 2.74752	Sterimol/B2: 3.67423	Sterimol/B3: 5.73741
Sterimol/B4: 9.38576	Sterimol/L: 15.6942

Surface and Volume Properties
Accessible surface: 654.271	Positive charged surface: 368.571	Negative charged surface: 285.701	Volume: 401.25
Hydrophobic surface: 554.951	Hydrophilic surface: 99.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.