MMsINC Database Search


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MMsINC code: MMs00160564

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1F)CC(=O)NCc1occc1)c1ccc(cc1)C

InChI:

InChI=1/C21H21FN2O4S/c1-16-8-10-19(11-9-16)29(26,27)24(14-17-5-2-3-7-20(17)22)15-21(25)23-13-18-6-4-12-28-18/h2-12H,13-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5855 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -5.52728	SlogP: 3.76722	Reactive groups: 0

Topological Properties
Globularity: 0.0973499	Sterimol/B1: 2.37204	Sterimol/B2: 2.53182	Sterimol/B3: 5.17737
Sterimol/B4: 12.5092	Sterimol/L: 14.6532

Surface and Volume Properties
Accessible surface: 662.024	Positive charged surface: 364.149	Negative charged surface: 297.875	Volume: 376.625
Hydrophobic surface: 563.028	Hydrophilic surface: 98.996

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

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Ions/Tautomers related molecules: no related molecules available.