MMsINC Database Search


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MMsINC code: MMs01496404

Type: Neutral
Formula: C₁₆H₁₃FN₂OS

SMILES:

S(CC)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C16H13FN2OS/c1-2-21-16-18-14-6-4-3-5-13(14)15(20)19(16)12-9-7-11(17)8-10-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.225 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -5.57935	SlogP: 4.2267	Reactive groups: 0

Topological Properties
Globularity: 0.0902056	Sterimol/B1: 2.38914	Sterimol/B2: 3.62062	Sterimol/B3: 3.62516
Sterimol/B4: 9.29195	Sterimol/L: 14.3285

Surface and Volume Properties
Accessible surface: 518.097	Positive charged surface: 291.138	Negative charged surface: 226.958	Volume: 272.5
Hydrophobic surface: 438.174	Hydrophilic surface: 79.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.