MMsINC Database Search


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MMsINC code: MMs02780717

Type: Neutral
Formula: C₂₁H₂₃FN₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(F)cc1

InChI:

InChI=1/C21H23FN2O5S/c1-2-29-21(26)16-3-7-18(8-4-16)23-20(25)15-11-13-24(14-12-15)30(27,28)19-9-5-17(22)6-10-19/h3-10,15H,2,11-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7563 kcal/mol

Physical Properties
Molecular Weight: 434.488 g/mol	logS: -4.60765	SlogP: 3.0418	Reactive groups: 0

Topological Properties
Globularity: 0.0265879	Sterimol/B1: 2.82535	Sterimol/B2: 3.21532	Sterimol/B3: 4.7491
Sterimol/B4: 4.98464	Sterimol/L: 23.8977

Surface and Volume Properties
Accessible surface: 700.404	Positive charged surface: 419.307	Negative charged surface: 281.097	Volume: 385.375
Hydrophobic surface: 552.715	Hydrophilic surface: 147.689

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.