MMsINC Database Search


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MMsINC code: MMs01603641

Type: Ionized
Formula: C₁₃H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(NCCC[NH+](C)C)c1ccc(cc1)CC

InChI:

InChI=1/C13H22N2O2S/c1-4-12-6-8-13(9-7-12)18(16,17)14-10-5-11-15(2)3/h6-9,14H,4-5,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.47308 kcal/mol

Physical Properties
Molecular Weight: 271.405 g/mol	logS: -2.28727	SlogP: 0.06187	Reactive groups: 0

Topological Properties
Globularity: 0.065704	Sterimol/B1: 3.05051	Sterimol/B2: 3.67777	Sterimol/B3: 3.72255
Sterimol/B4: 6.92181	Sterimol/L: 16.4815

Surface and Volume Properties
Accessible surface: 543.228	Positive charged surface: 395.284	Negative charged surface: 147.944	Volume: 275.125
Hydrophobic surface: 375.175	Hydrophilic surface: 168.053

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:

MMs01603640
ENAMINE-ZINC05262292