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MMsINC code: MMs00445056

Type: Ionized
Formula: C₁₇H₂₂N₃O₃S₂+

SMILES:

s1cc(S(=O)(=O)N2CC[NH+](CC2)Cc2ccccc2)cc1C(=O)NC

InChI:

InChI=1/C17H21N3O3S2/c1-18-17(21)16-11-15(13-24-16)25(22,23)20-9-7-19(8-10-20)12-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0111 kcal/mol

Physical Properties
Molecular Weight: 380.513 g/mol	logS: -3.04148	SlogP: 0.4635	Reactive groups: 0

Topological Properties
Globularity: 0.0858085	Sterimol/B1: 2.79615	Sterimol/B2: 3.50064	Sterimol/B3: 4.55984
Sterimol/B4: 8.59507	Sterimol/L: 16.82

Surface and Volume Properties
Accessible surface: 623.772	Positive charged surface: 392.485	Negative charged surface: 231.286	Volume: 348.375
Hydrophobic surface: 486.446	Hydrophilic surface: 137.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00445055
ASINEX-ZINC06681592