MMsINC Database Search


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MMsINC code: MMs02552610

Type: Ionized
Formula: C₁₁H₁₆FN₂O₂S+

SMILES:

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

InChI:

InChI=1/C11H15FN2O2S/c12-9-1-3-11(4-2-9)17(15,16)14-7-5-10(13)6-8-14/h1-4,10H,5-8,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.35643 kcal/mol

Physical Properties
Molecular Weight: 259.325 g/mol	logS: -1.81277	SlogP: 0.2207	Reactive groups: 0

Topological Properties
Globularity: 0.37241	Sterimol/B1: 2.43713	Sterimol/B2: 3.32405	Sterimol/B3: 4.8632
Sterimol/B4: 5.66003	Sterimol/L: 10.4427

Surface and Volume Properties
Accessible surface: 425.587	Positive charged surface: 270.666	Negative charged surface: 154.921	Volume: 227
Hydrophobic surface: 295.832	Hydrophilic surface: 129.755

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:

MMs02552609
OAKWOOD-ZINC04299054