MMsINC Database Search


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MMsINC code: MMs01459509

Type: Neutral
Formula: C₂₀H₁₉F₂N₃O₂S

SMILES:

S(CC(=O)N(CC)CC)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1F

InChI:

InChI=1/C20H19F2N3O2S/c1-3-24(4-2)18(26)12-28-20-23-16-8-6-5-7-14(16)19(27)25(20)17-10-9-13(21)11-15(17)22/h5-11H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6995 kcal/mol

Physical Properties
Molecular Weight: 403.453 g/mol	logS: -6.26812	SlogP: 4.2143	Reactive groups: 0

Topological Properties
Globularity: 0.079113	Sterimol/B1: 2.27817	Sterimol/B2: 5.19602	Sterimol/B3: 5.96095
Sterimol/B4: 8.45982	Sterimol/L: 14.8111

Surface and Volume Properties
Accessible surface: 644.857	Positive charged surface: 361.413	Negative charged surface: 283.444	Volume: 358.5
Hydrophobic surface: 520.184	Hydrophilic surface: 124.673

Pharmacophoric Properties
Hydrogen bond donors: 0	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.