MMsINC Database Search


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MMsINC code: MMs01465898

Type: Neutral
Formula: C₂₃H₂₁FN₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)NCc1ccc(F)cc1)=O

InChI:

InChI=1/C23H21FN2O5S/c1-26(20-5-3-2-4-6-20)32(29,30)21-13-9-18(10-14-21)23(28)31-16-22(27)25-15-17-7-11-19(24)12-8-17/h2-14H,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0798 kcal/mol

Physical Properties
Molecular Weight: 456.494 g/mol	logS: -5.73948	SlogP: 3.3904	Reactive groups: 0

Topological Properties
Globularity: 0.0379177	Sterimol/B1: 2.54722	Sterimol/B2: 2.59214	Sterimol/B3: 5.3078
Sterimol/B4: 6.92444	Sterimol/L: 23.9391

Surface and Volume Properties
Accessible surface: 738.6	Positive charged surface: 409.44	Negative charged surface: 329.16	Volume: 407.25
Hydrophobic surface: 590.182	Hydrophilic surface: 148.418

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

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Ions/Tautomers related molecules: no related molecules available.