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MMsINC code: MMs03639527

Type: Neutral
Formula: C₂₄H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NCCC1CCN(CC1)Cc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C24H28N2O2S/c27-29(28,24-11-10-22-8-4-5-9-23(22)18-24)25-15-12-20-13-16-26(17-14-20)19-21-6-2-1-3-7-21/h1-11,18,20,25H,12-17,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0792 kcal/mol

Physical Properties
Molecular Weight: 408.566 g/mol	logS: -5.59701	SlogP: 4.6868	Reactive groups: 0

Topological Properties
Globularity: 0.0895208	Sterimol/B1: 2.79186	Sterimol/B2: 2.9615	Sterimol/B3: 5.17374
Sterimol/B4: 9.12657	Sterimol/L: 15.4235

Surface and Volume Properties
Accessible surface: 706.566	Positive charged surface: 429.548	Negative charged surface: 267.698	Volume: 401.625
Hydrophobic surface: 617.831	Hydrophilic surface: 88.735

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

MMs03639528
PUBCHEM-ZINC06252147