MMsINC Database Search


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MMsINC code: MMs00082943

Type: Neutral
Formula: C₁₆H₁₃FN₂O₂S

SMILES:

s1c2c(nc1NCC(=O)c1ccc(F)cc1)c(OC)ccc2

InChI:

InChI=1/C16H13FN2O2S/c1-21-13-3-2-4-14-15(13)19-16(22-14)18-9-12(20)10-5-7-11(17)8-6-10/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2421 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -4.9128	SlogP: 3.7388	Reactive groups: 0

Topological Properties
Globularity: 0.00400438	Sterimol/B1: 2.37473	Sterimol/B2: 2.37765	Sterimol/B3: 2.56693
Sterimol/B4: 6.86705	Sterimol/L: 17.6633

Surface and Volume Properties
Accessible surface: 552.628	Positive charged surface: 313.472	Negative charged surface: 239.156	Volume: 283.25
Hydrophobic surface: 454.218	Hydrophilic surface: 98.41

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.