MMsINC Database Search


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MMsINC code: MMs00927990

Type: Neutral
Formula: C₂₁H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(F)c(cc1)C)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C21H23FN2O4S/c1-3-21(26)24-10-8-15-12-17(6-7-19(15)24)29(27,28)11-9-20(25)23-16-5-4-14(2)18(22)13-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0967 kcal/mol

Physical Properties
Molecular Weight: 418.489 g/mol	logS: -4.34847	SlogP: 3.23569	Reactive groups: 0

Topological Properties
Globularity: 0.0510114	Sterimol/B1: 2.50303	Sterimol/B2: 2.81725	Sterimol/B3: 5.82876
Sterimol/B4: 7.62401	Sterimol/L: 21.4816

Surface and Volume Properties
Accessible surface: 699.94	Positive charged surface: 422.18	Negative charged surface: 277.759	Volume: 374.375
Hydrophobic surface: 551.386	Hydrophilic surface: 148.554

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.