MMsINC Database Search


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MMsINC code: MMs01070881

Type: Ionized
Formula: C₁₉H₂₂N₃O₃S₂+

SMILES:

s1c(ccc1S(=O)(=O)N1CC[NH+](CC1)Cc1ccccc1)-c1onc(c1)C

InChI:

InChI=1/C19H21N3O3S2/c1-15-13-17(25-20-15)18-7-8-19(26-18)27(23,24)22-11-9-21(10-12-22)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7884 kcal/mol

Physical Properties
Molecular Weight: 404.535 g/mol	logS: -4.37741	SlogP: 2.06732	Reactive groups: 0

Topological Properties
Globularity: 0.108549	Sterimol/B1: 3.1158	Sterimol/B2: 3.53308	Sterimol/B3: 5.40405
Sterimol/B4: 8.56772	Sterimol/L: 18.6029

Surface and Volume Properties
Accessible surface: 662.515	Positive charged surface: 387.346	Negative charged surface: 275.17	Volume: 369.875
Hydrophobic surface: 549.828	Hydrophilic surface: 112.687

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

search links for this molecule:

Parent related molecule:

MMs01070880
CHEMDIV-ZINC07005552