MMsINC Database Search


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MMsINC code: MMs01480479

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O₂S

SMILES:

S(CC(=O)Nc1cc(F)c(F)cc1)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C17H13F2N3O2S/c1-22-16(24)11-4-2-3-5-14(11)21-17(22)25-9-15(23)20-10-6-7-12(18)13(19)8-10/h2-8H,9H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2842 kcal/mol

Physical Properties
Molecular Weight: 361.372 g/mol	logS: -5.71969	SlogP: 3.4098	Reactive groups: 0

Topological Properties
Globularity: 0.0120726	Sterimol/B1: 2.04735	Sterimol/B2: 2.37892	Sterimol/B3: 3.00817
Sterimol/B4: 8.56627	Sterimol/L: 18.3313

Surface and Volume Properties
Accessible surface: 579.269	Positive charged surface: 323.375	Negative charged surface: 255.894	Volume: 303.875
Hydrophobic surface: 467.053	Hydrophilic surface: 112.216

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.