MMsINC Database Search


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MMsINC code: MMs00139463

Type: Neutral
Formula: C₁₆H₁₃FN₂O₂S

SMILES:

s1c2cc(F)ccc2nc1NC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H13FN2O2S/c1-2-21-12-6-3-10(4-7-12)15(20)19-16-18-13-8-5-11(17)9-14(13)22-16/h3-9H,2H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6868 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -5.31429	SlogP: 4.0864	Reactive groups: 0

Topological Properties
Globularity: 0.00359621	Sterimol/B1: 2.3753	Sterimol/B2: 2.37587	Sterimol/B3: 3.48283
Sterimol/B4: 5.18537	Sterimol/L: 19.3195

Surface and Volume Properties
Accessible surface: 543.788	Positive charged surface: 296.049	Negative charged surface: 247.739	Volume: 279.125
Hydrophobic surface: 437.896	Hydrophilic surface: 105.892

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.