MMsINC Database Search


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MMsINC code: MMs00108516

Type: Ionized
Formula: C₁₉H₂₅N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O2S/c1-16-7-9-19(10-8-16)24(22,23)21-13-11-20(12-14-21)15-18-6-4-3-5-17(18)2/h3-10H,11-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9524 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -4.03652	SlogP: 1.65924	Reactive groups: 0

Topological Properties
Globularity: 0.147975	Sterimol/B1: 2.28088	Sterimol/B2: 4.1806	Sterimol/B3: 4.21096
Sterimol/B4: 7.88723	Sterimol/L: 15.7834

Surface and Volume Properties
Accessible surface: 597.645	Positive charged surface: 376.232	Negative charged surface: 221.413	Volume: 343.875
Hydrophobic surface: 517.696	Hydrophilic surface: 79.949

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00108515
ASINEX-ZINC00285070