MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01157639

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7519 kcal/mol

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

Topological Properties
Globularity: 0.251711	Sterimol/B1: 2.11491	Sterimol/B2: 3.38113	Sterimol/B3: 4.51081
Sterimol/B4: 8.27721	Sterimol/L: 11.6535

Surface and Volume Properties
Accessible surface: 493.534	Positive charged surface: 259.977	Negative charged surface: 233.557	Volume: 281.75
Hydrophobic surface: 329.328	Hydrophilic surface: 164.206

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

search links for this molecule:

Parent related molecule:

MMs01157638
COMGENEX-ZINC04753103