MMsINC Database Search


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

MMsINC code: MMs00452034

Type: Ionized
Formula: C₁₃H₁₆FN₂O₃S-

SMILES:

S(CCC(NC(=O)NCc1ccccc1F)C(=O)[O-])C

InChI:

InChI=1/C13H17FN2O3S/c1-20-7-6-11(12(17)18)16-13(19)15-8-9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,17,18)(H2,15,16,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.55383 kcal/mol

Physical Properties
Molecular Weight: 299.346 g/mol	logS: -3.11715	SlogP: 0.7629	Reactive groups: 1

Topological Properties
Globularity: 0.0913741	Sterimol/B1: 2.33201	Sterimol/B2: 3.60993	Sterimol/B3: 3.63538
Sterimol/B4: 8.70957	Sterimol/L: 14.2995

Surface and Volume Properties
Accessible surface: 542.636	Positive charged surface: 287.59	Negative charged surface: 255.046	Volume: 269.75
Hydrophobic surface: 361.772	Hydrophilic surface: 180.864

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

MMs00452033
AURORAFEINCHEMIE-ZINC02198778