MMsINC Database Search


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MMsINC code: MMs01451788

Type: Neutral
Formula: C₂₃H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1ccccc1)c1ccc(OC)cc1)c1ccc(F)cc1

InChI:

InChI=1/C23H23FN2O4S/c1-30-21-11-9-20(10-12-21)26(31(28,29)22-13-7-19(24)8-14-22)17-23(27)25-16-15-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9644 kcal/mol

Physical Properties
Molecular Weight: 442.511 g/mol	logS: -5.4696	SlogP: 3.38847	Reactive groups: 0

Topological Properties
Globularity: 0.0578961	Sterimol/B1: 2.43259	Sterimol/B2: 3.91575	Sterimol/B3: 4.23389
Sterimol/B4: 12.2954	Sterimol/L: 18.9426

Surface and Volume Properties
Accessible surface: 724.569	Positive charged surface: 428.588	Negative charged surface: 295.982	Volume: 406.375
Hydrophobic surface: 627.837	Hydrophilic surface: 96.732

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.