MMsINC Database Search


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MMsINC code: MMs02552606

Type: Ionized
Formula: C₁₂H₁₉N₂O₂S+

SMILES:

S(=O)(=O)(N1CCC([NH3+])CC1)c1ccc(cc1)C

InChI:

InChI=1/C12H18N2O2S/c1-10-2-4-12(5-3-10)17(15,16)14-8-6-11(13)7-9-14/h2-5,11H,6-9,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.456 kcal/mol

Physical Properties
Molecular Weight: 255.362 g/mol	logS: -1.99171	SlogP: 0.39002	Reactive groups: 0

Topological Properties
Globularity: 0.273067	Sterimol/B1: 3.47241	Sterimol/B2: 3.64601	Sterimol/B3: 3.64734
Sterimol/B4: 6.27523	Sterimol/L: 11.7422

Surface and Volume Properties
Accessible surface: 453.585	Positive charged surface: 318.541	Negative charged surface: 135.045	Volume: 243.625
Hydrophobic surface: 325.815	Hydrophilic surface: 127.77

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:

MMs02552605
OAKWOOD-ZINC04299052