MMsINC Database Search


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MMsINC code: MMs00221089

Type: Neutral
Formula: C₂₂H₂₃FN₂O₄S₂

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)c1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1

InChI:

InChI=1/C22H23FN2O4S2/c1-2-25(17-19-6-4-3-5-7-19)31(28,29)22-14-12-21(13-15-22)30(26,27)24-16-18-8-10-20(23)11-9-18/h3-15,24H,2,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.205 kcal/mol

Physical Properties
Molecular Weight: 462.566 g/mol	logS: -5.29441	SlogP: 4.0478	Reactive groups: 0

Topological Properties
Globularity: 0.0437441	Sterimol/B1: 2.39238	Sterimol/B2: 3.60945	Sterimol/B3: 5.48182
Sterimol/B4: 8.1009	Sterimol/L: 21.3205

Surface and Volume Properties
Accessible surface: 707.735	Positive charged surface: 358.298	Negative charged surface: 349.437	Volume: 408.25
Hydrophobic surface: 552.997	Hydrophilic surface: 154.738

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.