MMsINC Database Search


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

MMsINC code: MMs01236932

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)Nc1ccc(F)cc1)C

InChI:

InChI=1/C21H19FN2O3S/c1-28(26,27)24(15-16-5-3-2-4-6-16)20-13-7-17(8-14-20)21(25)23-19-11-9-18(22)10-12-19/h2-14H,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6893 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -5.33131	SlogP: 4.3106	Reactive groups: 0

Topological Properties
Globularity: 0.0851519	Sterimol/B1: 2.1317	Sterimol/B2: 3.4532	Sterimol/B3: 5.52402
Sterimol/B4: 7.22224	Sterimol/L: 18.6596

Surface and Volume Properties
Accessible surface: 627.407	Positive charged surface: 312.713	Negative charged surface: 314.693	Volume: 357.875
Hydrophobic surface: 517.708	Hydrophilic surface: 109.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules: no related molecules available.