MMsINC Database Search


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MMsINC code: MMs01389427

Type: Neutral
Formula: C₂₂H₂₄FN₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C1N(Cc2c(C1)cccc2)C(=O)C)c1ccccc1F

InChI:

InChI=1/C22H24FN3O4S/c1-16(27)26-15-18-7-3-2-6-17(18)14-20(26)22(28)24-10-12-25(13-11-24)31(29,30)21-9-5-4-8-19(21)23/h2-9,20H,10-15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.317 kcal/mol

Physical Properties
Molecular Weight: 445.515 g/mol	logS: -3.83455	SlogP: 1.89837	Reactive groups: 0

Topological Properties
Globularity: 0.0815026	Sterimol/B1: 2.27915	Sterimol/B2: 3.95248	Sterimol/B3: 3.99116
Sterimol/B4: 9.02331	Sterimol/L: 17.7376

Surface and Volume Properties
Accessible surface: 670.571	Positive charged surface: 400.529	Negative charged surface: 270.043	Volume: 393.25
Hydrophobic surface: 575.968	Hydrophilic surface: 94.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.