MMsINC Database Search


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MMsINC code: MMs01067010

Type: Ionized
Formula: C₁₇H₂₂F₂N₃O₂S+

SMILES:

S1CC(N(C(=O)C)C12CC[NH+](CC2)C)C(=O)Nc1cc(F)ccc1F

InChI:

InChI=1/C17H21F2N3O2S/c1-11(23)22-15(10-25-17(22)5-7-21(2)8-6-17)16(24)20-14-9-12(18)3-4-13(14)19/h3-4,9,15H,5-8,10H2,1-2H3,(H,20,24)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2517 kcal/mol

Physical Properties
Molecular Weight: 370.444 g/mol	logS: -3.87343	SlogP: 0.872	Reactive groups: 0

Topological Properties
Globularity: 0.118648	Sterimol/B1: 2.50478	Sterimol/B2: 2.50749	Sterimol/B3: 6.58873
Sterimol/B4: 6.97603	Sterimol/L: 16.3109

Surface and Volume Properties
Accessible surface: 572.174	Positive charged surface: 368.948	Negative charged surface: 203.227	Volume: 333.125
Hydrophobic surface: 460.59	Hydrophilic surface: 111.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01067009
CHEMDIV-ZINC06943414