MMsINC Database Search


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MMsINC code: MMs01516685

Type: Neutral
Formula: C₂₄H₂₅FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCCc1ccc(OC)cc1)c1ccccc1F

InChI:

InChI=1/C24H25FN2O4S/c1-31-21-13-11-19(12-14-21)15-16-26-24(28)18-27(17-20-7-3-2-4-8-20)32(29,30)23-10-6-5-9-22(23)25/h2-14H,15-18H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7157 kcal/mol

Physical Properties
Molecular Weight: 456.538 g/mol	logS: -5.41364	SlogP: 3.65047	Reactive groups: 0

Topological Properties
Globularity: 0.0596031	Sterimol/B1: 2.33802	Sterimol/B2: 5.72141	Sterimol/B3: 5.88252
Sterimol/B4: 7.7272	Sterimol/L: 20.4173

Surface and Volume Properties
Accessible surface: 731.815	Positive charged surface: 446.885	Negative charged surface: 284.931	Volume: 420.625
Hydrophobic surface: 640.101	Hydrophilic surface: 91.714

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.