MMsINC Database Search


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MMsINC code: MMs01029601

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂S

SMILES:

S1CC(=O)N(c2cccnc12)CC(=O)Nc1ccc(F)cc1C

InChI:

InChI=1/C16H14FN3O2S/c1-10-7-11(17)4-5-12(10)19-14(21)8-20-13-3-2-6-18-16(13)23-9-15(20)22/h2-7H,8-9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.178 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -4.15622	SlogP: 2.60652	Reactive groups: 0

Topological Properties
Globularity: 0.109428	Sterimol/B1: 2.51502	Sterimol/B2: 3.2229	Sterimol/B3: 5.05991
Sterimol/B4: 6.36912	Sterimol/L: 14.6157

Surface and Volume Properties
Accessible surface: 531.34	Positive charged surface: 301.407	Negative charged surface: 229.933	Volume: 288.125
Hydrophobic surface: 401.1	Hydrophilic surface: 130.24

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.