MMsINC Database Search


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MMsINC code: MMs01281590

Type: Neutral
Formula: C₁₈H₁₉FN₂O₂S

SMILES:

S(CC(=O)NCCc1ccc(F)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H19FN2O2S/c1-13(22)21-16-6-8-17(9-7-16)24-12-18(23)20-11-10-14-2-4-15(19)5-3-14/h2-9H,10-12H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0889 kcal/mol

Physical Properties
Molecular Weight: 346.426 g/mol	logS: -4.91265	SlogP: 3.23507	Reactive groups: 0

Topological Properties
Globularity: 0.0221627	Sterimol/B1: 2.18169	Sterimol/B2: 3.65276	Sterimol/B3: 3.66547
Sterimol/B4: 6.59162	Sterimol/L: 22.0764

Surface and Volume Properties
Accessible surface: 631.668	Positive charged surface: 358.391	Negative charged surface: 273.277	Volume: 325
Hydrophobic surface: 496.039	Hydrophilic surface: 135.629

Pharmacophoric Properties
Hydrogen bond donors: 2	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.