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MMsINC code: MMs02021835

Type: Ionized
Formula: C₁₈H₂₆N₃O₂S₂+

SMILES:

s1cccc1C(N1CC[NH+](CC1)C)C(NS(=O)(=O)c1ccccc1)C

InChI:

InChI=1/C18H25N3O2S2/c1-15(19-25(22,23)16-7-4-3-5-8-16)18(17-9-6-14-24-17)21-12-10-20(2)11-13-21/h3-9,14-15,18-19H,10-13H2,1-2H3/p+1/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3213 kcal/mol

Physical Properties
Molecular Weight: 380.557 g/mol	logS: -3.04487	SlogP: 1.082	Reactive groups: 0

Topological Properties
Globularity: 0.116406	Sterimol/B1: 1.969	Sterimol/B2: 5.57403	Sterimol/B3: 6.14629
Sterimol/B4: 6.65969	Sterimol/L: 15.4215

Surface and Volume Properties
Accessible surface: 618.871	Positive charged surface: 400.606	Negative charged surface: 218.264	Volume: 366.375
Hydrophobic surface: 494.884	Hydrophilic surface: 123.987

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

search links for this molecule:

Parent related molecule:

MMs02021834
IFLAB-ZINC04139541