MMsINC Database Search


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MMsINC code: MMs00942632

Type: Neutral
Formula: C₂₂H₂₈FNO₃S

SMILES:

S(Cc1ccccc1F)CCC(=O)NCCc1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C22H28FNO3S/c1-3-26-20-10-9-17(15-21(20)27-4-2)11-13-24-22(25)12-14-28-16-18-7-5-6-8-19(18)23/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6896 kcal/mol

Physical Properties
Molecular Weight: 405.534 g/mol	logS: -5.28434	SlogP: 4.87167	Reactive groups: 0

Topological Properties
Globularity: 0.0238763	Sterimol/B1: 2.45854	Sterimol/B2: 2.4884	Sterimol/B3: 5.05901
Sterimol/B4: 8.52784	Sterimol/L: 24.4754

Surface and Volume Properties
Accessible surface: 772.675	Positive charged surface: 516.513	Negative charged surface: 256.162	Volume: 399.75
Hydrophobic surface: 630.067	Hydrophilic surface: 142.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.