MMsINC Database Search


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MMsINC code: MMs00201014

Type: Neutral
Formula: C₂₁H₁₈F₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1F)c1ccccc1F)c1ccc(cc1)C

InChI:

InChI=1/C21H18F2N2O3S/c1-15-10-12-16(13-11-15)29(27,28)25(20-9-5-3-7-18(20)23)14-21(26)24-19-8-4-2-6-17(19)22/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.132 kcal/mol

Physical Properties
Molecular Weight: 416.448 g/mol	logS: -6.18261	SlogP: 4.10722	Reactive groups: 0

Topological Properties
Globularity: 0.0760133	Sterimol/B1: 2.89954	Sterimol/B2: 3.68933	Sterimol/B3: 4.68583
Sterimol/B4: 9.08336	Sterimol/L: 17.8797

Surface and Volume Properties
Accessible surface: 642.157	Positive charged surface: 330.67	Negative charged surface: 311.487	Volume: 363.625
Hydrophobic surface: 565.141	Hydrophilic surface: 77.016

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: 1

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Ions/Tautomers related molecules: no related molecules available.