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CHEMDIV-ZINC04034564

MMsINC code: MMs00923260

Type: Ionized
Formula: C₂₂H₃₈N₃O₃S+

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCC[NH+](Cc1ccccc1)CCCC)CC

InChI:

InChI=1/C22H37N3O3S/c1-3-5-15-24(18-20-11-7-6-8-12-20)16-10-14-23-22(26)21-13-9-17-25(19-21)29(27,28)4-2/h6-8,11-12,21H,3-5,9-10,13-19H2,1-2H3,(H,23,26)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.9303 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.63 g/mol	logS: -3.17059	SlogP: 1.706	Reactive groups: 0

Topological Properties
Globularity: 0.0582811	Sterimol/B1: 2.48005	Sterimol/B2: 3.99294	Sterimol/B3: 4.52171
Sterimol/B4: 10.7977	Sterimol/L: 18.918

Surface and Volume Properties
Accessible surface: 786.441	Positive charged surface: 557.584	Negative charged surface: 228.857	Volume: 439.125
Hydrophobic surface: 628.933	Hydrophilic surface: 157.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00923259
CHEMDIV-ZINC04034564