MMsINC Database Search


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MMsINC code: MMs02782173

Type: Neutral
Formula: C₂₂H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1F)c1cc(OC)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H21FN2O4S/c1-16-10-12-19(13-11-16)30(27,28)25(17-6-5-7-18(14-17)29-2)15-22(26)24-21-9-4-3-8-20(21)23/h3-14H,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.537 kcal/mol

Physical Properties
Molecular Weight: 428.484 g/mol	logS: -5.93801	SlogP: 3.97672	Reactive groups: 0

Topological Properties
Globularity: 0.0853409	Sterimol/B1: 2.92372	Sterimol/B2: 3.13498	Sterimol/B3: 5.27029
Sterimol/B4: 9.50904	Sterimol/L: 17.7624

Surface and Volume Properties
Accessible surface: 683.032	Positive charged surface: 383.001	Negative charged surface: 300.031	Volume: 384.125
Hydrophobic surface: 595.1	Hydrophilic surface: 87.932

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.