MMsINC Database Search


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MMsINC code: MMs03220508

Type: Ionized
Formula: C₁₈H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(NC1CC[NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H22N2O2S/c21-23(22,18-9-5-2-6-10-18)19-17-11-13-20(14-12-17)15-16-7-3-1-4-8-16/h1-10,17,19H,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0282 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -3.41664	SlogP: 1.4788	Reactive groups: 0

Topological Properties
Globularity: 0.10496	Sterimol/B1: 2.94446	Sterimol/B2: 3.26513	Sterimol/B3: 4.74207
Sterimol/B4: 6.24383	Sterimol/L: 15.5648

Surface and Volume Properties
Accessible surface: 588.536	Positive charged surface: 362.783	Negative charged surface: 225.753	Volume: 327.125
Hydrophobic surface: 494.522	Hydrophilic surface: 94.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03220507
PUBCHEM-ZINC05175803