MMsINC Database Search


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MMsINC code: MMs02166606

Type: Neutral
Formula: C₂₃H₂₂FNO₃S

SMILES:

s1c(cc(NC(=O)c2ccc(F)cc2)c1C(OC)=O)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H22FNO3S/c1-23(2,3)16-9-5-14(6-10-16)19-13-18(20(29-19)22(27)28-4)25-21(26)15-7-11-17(24)12-8-15/h5-13H,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.839 kcal/mol

Physical Properties
Molecular Weight: 411.497 g/mol	logS: -8.25301	SlogP: 5.8906	Reactive groups: 0

Topological Properties
Globularity: 0.0184014	Sterimol/B1: 2.4032	Sterimol/B2: 4.83961	Sterimol/B3: 6.53502
Sterimol/B4: 7.80289	Sterimol/L: 18.6219

Surface and Volume Properties
Accessible surface: 684.195	Positive charged surface: 382.962	Negative charged surface: 301.233	Volume: 385.5
Hydrophobic surface: 569.797	Hydrophilic surface: 114.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.