MMsINC Database Search


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MMsINC code: MMs02139042

Type: Neutral
Formula: C₁₆H₁₃FN₂S

SMILES:

s1cc(nc1-c1ccncc1)-c1cc(C)c(F)c(c1)C

InChI:

InChI=1/C16H13FN2S/c1-10-7-13(8-11(2)15(10)17)14-9-20-16(19-14)12-3-5-18-6-4-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6839 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -4.69313	SlogP: 4.62804	Reactive groups: 0

Topological Properties
Globularity: 0.00657156	Sterimol/B1: 1.969	Sterimol/B2: 2.51032	Sterimol/B3: 2.51195
Sterimol/B4: 7.82012	Sterimol/L: 15.6118

Surface and Volume Properties
Accessible surface: 509.736	Positive charged surface: 294.374	Negative charged surface: 215.362	Volume: 266
Hydrophobic surface: 480.64	Hydrophilic surface: 29.096

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.