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MMsINC code: MMs01177292

Type: Neutral
Formula: C₂₃H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N(Cc1n(ccc1)C)CCC[NH+]1CCOCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H29N3O3S/c1-24-12-5-9-21(24)19-26(14-6-13-25-15-17-29-18-16-25)30(27,28)23-11-4-8-20-7-2-3-10-22(20)23/h2-5,7-12H,6,13-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0299 kcal/mol

Physical Properties
Molecular Weight: 428.577 g/mol	logS: -3.80112	SlogP: 2.3	Reactive groups: 0

Topological Properties
Globularity: 0.145053	Sterimol/B1: 2.82977	Sterimol/B2: 3.00875	Sterimol/B3: 6.99952
Sterimol/B4: 8.87061	Sterimol/L: 17.4424

Surface and Volume Properties
Accessible surface: 694.259	Positive charged surface: 473.439	Negative charged surface: 210.685	Volume: 422.25
Hydrophobic surface: 597.627	Hydrophilic surface: 96.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01177293
COMGENEX-ZINC06669097