MMsINC Database Search


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

MMsINC code: MMs00188822

Type: Neutral
Formula: C₂₃H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C23H21FN2O4S/c1-16-6-10-21(11-7-16)26(31(29,30)22-12-8-19(24)9-13-22)15-23(28)25-20-5-3-4-18(14-20)17(2)27/h3-14H,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.572 kcal/mol

Physical Properties
Molecular Weight: 440.495 g/mol	logS: -6.1999	SlogP: 4.17072	Reactive groups: 0

Topological Properties
Globularity: 0.0743062	Sterimol/B1: 1.97894	Sterimol/B2: 3.1076	Sterimol/B3: 4.88307
Sterimol/B4: 11.3962	Sterimol/L: 17.601

Surface and Volume Properties
Accessible surface: 702.782	Positive charged surface: 370.389	Negative charged surface: 332.393	Volume: 395.375
Hydrophobic surface: 580.986	Hydrophilic surface: 121.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.