MMsINC Database Search


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

MMsINC code: MMs00498632

Type: Ionized
Formula: C₁₈H₁₅FNO₃S-

SMILES:

S1CC(N(C(=O)c2ccc(F)cc2)C1c1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C18H16FNO3S/c1-11-2-4-13(5-3-11)17-20(15(10-24-17)18(22)23)16(21)12-6-8-14(19)9-7-12/h2-9,15,17H,10H2,1H3,(H,22,23)/p-1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5053 kcal/mol

Physical Properties
Molecular Weight: 344.386 g/mol	logS: -5.23956	SlogP: 2.23592	Reactive groups: 0

Topological Properties
Globularity: 0.183644	Sterimol/B1: 2.63766	Sterimol/B2: 3.8346	Sterimol/B3: 4.03163
Sterimol/B4: 7.72901	Sterimol/L: 13.7987

Surface and Volume Properties
Accessible surface: 525.231	Positive charged surface: 265.222	Negative charged surface: 260.009	Volume: 308.375
Hydrophobic surface: 391.052	Hydrophilic surface: 134.179

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:

MMs00498631
CHEMBLOCK-ZINC00107220