MMsINC Database Search


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MMsINC code: MMs03639528

Type: Ionized
Formula: C₂₄H₂₉N₂O₂S+

SMILES:

S(=O)(=O)(NCCC1CC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6 kcal/mol

Physical Properties
Molecular Weight: 409.574 g/mol	logS: -5.57262	SlogP: 3.2697	Reactive groups: 0

Topological Properties
Globularity: 0.0852786	Sterimol/B1: 2.92763	Sterimol/B2: 3.13725	Sterimol/B3: 5.47811
Sterimol/B4: 8.56182	Sterimol/L: 16.6288

Surface and Volume Properties
Accessible surface: 722.322	Positive charged surface: 445.369	Negative charged surface: 265.921	Volume: 409.5
Hydrophobic surface: 615.153	Hydrophilic surface: 107.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03639527
PUBCHEM-ZINC06252147