MMsINC Database Search


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MMsINC code: MMs01454656

Type: Neutral
Formula: C₂₃H₂₁FN₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NCc1ccc(F)cc1)=O

InChI:

InChI=1/C23H21FN2O5S/c1-26(20-7-3-2-4-8-20)32(29,30)21-9-5-6-18(14-21)23(28)31-16-22(27)25-15-17-10-12-19(24)13-11-17/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)=87.7247 kcal/mol

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

Topological Properties
Globularity: 0.0394465	Sterimol/B1: 2.07621	Sterimol/B2: 4.00445	Sterimol/B3: 4.48919
Sterimol/B4: 7.47857	Sterimol/L: 23.4999

Surface and Volume Properties
Accessible surface: 738.753	Positive charged surface: 404.637	Negative charged surface: 334.116	Volume: 403.375
Hydrophobic surface: 589.808	Hydrophilic surface: 148.945

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.