MMsINC Database Search


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MMsINC code: MMs01459524

Type: Neutral
Formula: C₁₇H₁₃F₂N₃O₂S

SMILES:

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

InChI:

InChI=1/C17H13F2N3O2S/c1-9(15(20)23)25-17-21-13-5-3-2-4-11(13)16(24)22(17)14-7-6-10(18)8-12(14)19/h2-9H,1H3,(H2,20,23)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7191 kcal/mol

Physical Properties
Molecular Weight: 361.372 g/mol	logS: -6.15289	SlogP: 3.2197	Reactive groups: 0

Topological Properties
Globularity: 0.119445	Sterimol/B1: 2.48701	Sterimol/B2: 4.69574	Sterimol/B3: 5.04843
Sterimol/B4: 8.53066	Sterimol/L: 14.4671

Surface and Volume Properties
Accessible surface: 553.594	Positive charged surface: 283.773	Negative charged surface: 269.821	Volume: 305.25
Hydrophobic surface: 391.334	Hydrophilic surface: 162.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.