MMsINC Database Search


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MMsINC code: MMs00100026

Type: Ionized
Formula: C₁₅H₁₈FN₂O₂S₂+

SMILES:

s1cc(cc1)C[NH+]1CCN(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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7683 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -3.03741	SlogP: 1.243	Reactive groups: 0

Topological Properties
Globularity: 0.148897	Sterimol/B1: 2.90447	Sterimol/B2: 3.57597	Sterimol/B3: 4.5589
Sterimol/B4: 6.64612	Sterimol/L: 14.6257

Surface and Volume Properties
Accessible surface: 547.007	Positive charged surface: 290.61	Negative charged surface: 256.396	Volume: 303.125
Hydrophobic surface: 461.926	Hydrophilic surface: 85.081

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:

MMs00100025
ASINEX-ZINC00252663