MMsINC Database Search


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MMsINC code: MMs01340882

Type: Ionized
Formula: C₁₂H₁₉N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1cc(ccc1C)C

InChI:

InChI=1/C12H18N2O2S/c1-10-3-4-11(2)12(9-10)17(15,16)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7714 kcal/mol

Physical Properties
Molecular Weight: 255.362 g/mol	logS: -1.82422	SlogP: -0.12886	Reactive groups: 0

Topological Properties
Globularity: 0.158062	Sterimol/B1: 2.28869	Sterimol/B2: 2.96396	Sterimol/B3: 4.92074
Sterimol/B4: 7.4506	Sterimol/L: 11.6156

Surface and Volume Properties
Accessible surface: 459.812	Positive charged surface: 320.083	Negative charged surface: 139.729	Volume: 245.875
Hydrophobic surface: 343.534	Hydrophilic surface: 116.278

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

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Parent related molecule:

MMs01340881
ENAMINE-ZINC03268270