MMsINC Database Search


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MMsINC code: MMs01157643

Type: Ionized
Formula: C₁₅H₁₇FNO₃S-

SMILES:

S1CC(N(C(=O)c2ccccc2F)C1CC(C)C)C(=O)[O-]

InChI:

InChI=1/C15H18FNO3S/c1-9(2)7-13-17(12(8-21-13)15(19)20)14(18)10-5-3-4-6-11(10)16/h3-6,9,12-13H,7-8H2,1-2H3,(H,19,20)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4979 kcal/mol

Physical Properties
Molecular Weight: 310.369 g/mol	logS: -4.55716	SlogP: 1.5054	Reactive groups: 0

Topological Properties
Globularity: 0.25398	Sterimol/B1: 2.47713	Sterimol/B2: 3.23713	Sterimol/B3: 4.96094
Sterimol/B4: 8.55719	Sterimol/L: 12.4849

Surface and Volume Properties
Accessible surface: 494.772	Positive charged surface: 260.254	Negative charged surface: 234.518	Volume: 281.375
Hydrophobic surface: 325.813	Hydrophilic surface: 168.959

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01157642
COMGENEX-ZINC04753105