MMsINC Database Search


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MMsINC code: MMs01212008

Type: Ionized
Formula: C₁₇H₂₃F₃N₃O₂S+

SMILES:

S1CC(=O)N(CCC(=O)NCC[NH+](C)C)C1c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H22F3N3O2S/c1-22(2)9-7-21-14(24)6-8-23-15(25)11-26-16(23)12-4-3-5-13(10-12)17(18,19)20/h3-5,10,16H,6-9,11H2,1-2H3,(H,21,24)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3037 kcal/mol

Physical Properties
Molecular Weight: 390.45 g/mol	logS: -3.43101	SlogP: 1.3372	Reactive groups: 0

Topological Properties
Globularity: 0.0906033	Sterimol/B1: 4.15199	Sterimol/B2: 4.61069	Sterimol/B3: 5.27607
Sterimol/B4: 5.92427	Sterimol/L: 16.0762

Surface and Volume Properties
Accessible surface: 648.544	Positive charged surface: 401.532	Negative charged surface: 247.013	Volume: 349.875
Hydrophobic surface: 365.506	Hydrophilic surface: 283.038

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:

MMs01212007
COMGENEX-ZINC06832714