MMsINC Database Search


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MMsINC code: MMs01065706

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(F)c(cc1)C)c1ccc(-n2nccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2316 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -3.65608	SlogP: 3.12062	Reactive groups: 0

Topological Properties
Globularity: 0.12198	Sterimol/B1: 2.09673	Sterimol/B2: 3.738	Sterimol/B3: 3.9991
Sterimol/B4: 8.87902	Sterimol/L: 14.845

Surface and Volume Properties
Accessible surface: 539.453	Positive charged surface: 275.508	Negative charged surface: 263.944	Volume: 288.125
Hydrophobic surface: 425.558	Hydrophilic surface: 113.895

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.