MMsINC Database Search


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MMsINC code: MMs01213210

Type: Neutral
Formula: C₁₇H₁₃FN₂OS

SMILES:

S(CC=C)C1=Nc2c(cccc2)C(=O)N1c1cc(F)ccc1

InChI:

InChI=1/C17H13FN2OS/c1-2-10-22-17-19-15-9-4-3-8-14(15)16(21)20(17)13-7-5-6-12(18)11-13/h2-9,11H,1,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9255 kcal/mol

Physical Properties
Molecular Weight: 312.368 g/mol	logS: -5.74837	SlogP: 4.3928	Reactive groups: 0

Topological Properties
Globularity: 0.103664	Sterimol/B1: 2.24985	Sterimol/B2: 3.17886	Sterimol/B3: 4.2843
Sterimol/B4: 9.72386	Sterimol/L: 13.664

Surface and Volume Properties
Accessible surface: 544.316	Positive charged surface: 286.641	Negative charged surface: 257.675	Volume: 285.75
Hydrophobic surface: 429.375	Hydrophilic surface: 114.941

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.