MMsINC Database Search


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MMsINC code: MMs01452749

Type: Ionized
Formula: C₁₃H₂₃N₂O₂S+

SMILES:

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

InChI:

InChI=1/C13H22N2O2S/c1-11(2)12-5-7-13(8-6-12)18(16,17)14-9-10-15(3)4/h5-8,11,14H,9-10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.876 kcal/mol

Physical Properties
Molecular Weight: 271.405 g/mol	logS: -2.60072	SlogP: 0.2328	Reactive groups: 0

Topological Properties
Globularity: 0.0749515	Sterimol/B1: 3.12147	Sterimol/B2: 3.96634	Sterimol/B3: 4.07676
Sterimol/B4: 5.92996	Sterimol/L: 15.6047

Surface and Volume Properties
Accessible surface: 537.064	Positive charged surface: 395.3	Negative charged surface: 141.764	Volume: 274.75
Hydrophobic surface: 362.563	Hydrophilic surface: 174.501

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:

MMs01452748
ENAMINE-ZINC03454026