MMsINC Database Search


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MMsINC code: MMs00921872

Type: Neutral
Formula: C₂₀H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(F)ccc1)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C20H21FN2O4S/c1-2-20(25)23-10-8-14-12-17(6-7-18(14)23)28(26,27)11-9-19(24)22-16-5-3-4-15(21)13-16/h3-7,12-13H,2,8-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0306 kcal/mol

Physical Properties
Molecular Weight: 404.462 g/mol	logS: -4.188	SlogP: 2.92727	Reactive groups: 0

Topological Properties
Globularity: 0.0590075	Sterimol/B1: 2.58268	Sterimol/B2: 2.67127	Sterimol/B3: 5.71226
Sterimol/B4: 7.20773	Sterimol/L: 21.213

Surface and Volume Properties
Accessible surface: 669.681	Positive charged surface: 391.689	Negative charged surface: 277.992	Volume: 358.625
Hydrophobic surface: 522.126	Hydrophilic surface: 147.555

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.