MMsINC Database Search


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

MMsINC code: MMs02776383

Type: Neutral
Formula: C₂₃H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1cc(F)ccc1)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C23H23FN2O3S/c1-16-7-12-22(13-17(16)2)26(30(3,28)29)15-18-8-10-19(11-9-18)23(27)25-21-6-4-5-20(24)14-21/h4-14H,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.931 kcal/mol

Physical Properties
Molecular Weight: 426.512 g/mol	logS: -6.27915	SlogP: 4.92744	Reactive groups: 0

Topological Properties
Globularity: 0.081501	Sterimol/B1: 2.0968	Sterimol/B2: 3.36747	Sterimol/B3: 4.46194
Sterimol/B4: 9.51302	Sterimol/L: 17.8043

Surface and Volume Properties
Accessible surface: 688.887	Positive charged surface: 375.728	Negative charged surface: 313.16	Volume: 390.375
Hydrophobic surface: 597.796	Hydrophilic surface: 91.091

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.