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IFLAB-ZINC04139569

MMsINC code: MMs02021867

Type: Ionized
Formula: C₁₉H₂₈N₃O₂S₂+

SMILES:

s1cccc1C(N1CC[NH+](CC1)Cc1ccccc1)C(NS(=O)(=O)C)C

InChI:

InChI=1/C19H27N3O2S2/c1-16(20-26(2,23)24)19(18-9-6-14-25-18)22-12-10-21(11-13-22)15-17-7-4-3-5-8-17/h3-9,14,16,19-20H,10-13,15H2,1-2H3/p+1/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6836 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.584 g/mol	logS: -2.98891	SlogP: 1.4895	Reactive groups: 0

Topological Properties
Globularity: 0.0935211	Sterimol/B1: 2.8762	Sterimol/B2: 3.00574	Sterimol/B3: 4.97312
Sterimol/B4: 8.02437	Sterimol/L: 17.4493

Surface and Volume Properties
Accessible surface: 650.187	Positive charged surface: 400.03	Negative charged surface: 250.157	Volume: 383.375
Hydrophobic surface: 541.48	Hydrophilic surface: 108.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02021866
IFLAB-ZINC04139569