MMsINC Database Search


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MMsINC code: MMs01443391

Type: Neutral
Formula: C₂₂H₂₅FN₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1cc2OCCOc2cc1)c1ccccc1F

InChI:

InChI=1/C22H25FN2O5S/c23-18-3-1-2-4-21(18)31(27,28)25-11-8-17(9-12-25)22(26)24-10-7-16-5-6-19-20(15-16)30-14-13-29-19/h1-6,15,17H,7-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8688 kcal/mol

Physical Properties
Molecular Weight: 448.515 g/mol	logS: -4.15382	SlogP: 2.35647	Reactive groups: 0

Topological Properties
Globularity: 0.0533694	Sterimol/B1: 2.51833	Sterimol/B2: 3.47179	Sterimol/B3: 4.26784
Sterimol/B4: 8.33775	Sterimol/L: 19.6373

Surface and Volume Properties
Accessible surface: 703.374	Positive charged surface: 461.89	Negative charged surface: 241.484	Volume: 399.625
Hydrophobic surface: 586.232	Hydrophilic surface: 117.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.