MMsINC Database Search


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MMsINC code: MMs00908534

Type: Neutral
Formula: C₂₂H₂₇FN₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NC1CCCCCCC1)c1ccc(F)cc1

InChI:

InChI=1/C22H27FN2O3S/c23-19-12-14-21(15-13-19)29(27,28)24-16-17-8-10-18(11-9-17)22(26)25-20-6-4-2-1-3-5-7-20/h8-15,20,24H,1-7,16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6457 kcal/mol

Physical Properties
Molecular Weight: 418.533 g/mol	logS: -5.93345	SlogP: 4.4133	Reactive groups: 0

Topological Properties
Globularity: 0.0436691	Sterimol/B1: 3.30477	Sterimol/B2: 3.61621	Sterimol/B3: 4.99041
Sterimol/B4: 5.21583	Sterimol/L: 20.6304

Surface and Volume Properties
Accessible surface: 688.717	Positive charged surface: 396.679	Negative charged surface: 292.038	Volume: 385.5
Hydrophobic surface: 574.693	Hydrophilic surface: 114.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.