MMsINC Database Search


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MMsINC code: MMs01365481

Type: Ionized
Formula: C₁₂H₁₇F₂N₂O₂S+

SMILES:

S(=O)(=O)(N1CCC[NH+](CC1)C)c1cc(F)c(F)cc1

InChI:

InChI=1/C12H16F2N2O2S/c1-15-5-2-6-16(8-7-15)19(17,18)10-3-4-11(13)12(14)9-10/h3-4,9H,2,5-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7142 kcal/mol

Physical Properties
Molecular Weight: 291.342 g/mol	logS: -2.11251	SlogP: -0.1261	Reactive groups: 0

Topological Properties
Globularity: 0.101726	Sterimol/B1: 3.10683	Sterimol/B2: 3.63467	Sterimol/B3: 4.00747
Sterimol/B4: 5.05686	Sterimol/L: 13.8714

Surface and Volume Properties
Accessible surface: 468.438	Positive charged surface: 299.726	Negative charged surface: 168.712	Volume: 251.625
Hydrophobic surface: 372.539	Hydrophilic surface: 95.899

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:

MMs01365480
ENAMINE-ZINC03313612