MMsINC Database Search


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MMsINC code: MMs00100025

Type: Neutral
Formula: C₁₅H₁₇FN₂O₂S₂

SMILES:

s1cc(cc1)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

InChI:

InChI=1/C15H17FN2O2S2/c16-14-1-3-15(4-2-14)22(19,20)18-8-6-17(7-9-18)11-13-5-10-21-12-13/h1-5,10,12H,6-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5897 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -3.0618	SlogP: 2.6601	Reactive groups: 0

Topological Properties
Globularity: 0.111008	Sterimol/B1: 2.70306	Sterimol/B2: 3.79077	Sterimol/B3: 4.40199
Sterimol/B4: 5.90368	Sterimol/L: 15.6455

Surface and Volume Properties
Accessible surface: 541.972	Positive charged surface: 287.529	Negative charged surface: 254.444	Volume: 295.5
Hydrophobic surface: 481.088	Hydrophilic surface: 60.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00100026
ASINEX-ZINC00252663