MMsINC Database Search


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MMsINC code: MMs00672579

Type: Neutral
Formula: C₂₀H₁₅FN₂OS

SMILES:

S1c2c(N(c3c1cccc3)C(=O)NCc1ccc(F)cc1)cccc2

InChI:

InChI=1/C20H15FN2OS/c21-15-11-9-14(10-12-15)13-22-20(24)23-16-5-1-3-7-18(16)25-19-8-4-2-6-17(19)23/h1-12H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.592 kcal/mol

Physical Properties
Molecular Weight: 350.417 g/mol	logS: -5.81299	SlogP: 5.6046	Reactive groups: 0

Topological Properties
Globularity: 0.0677821	Sterimol/B1: 2.46696	Sterimol/B2: 3.10779	Sterimol/B3: 4.31596
Sterimol/B4: 8.41543	Sterimol/L: 16.3942

Surface and Volume Properties
Accessible surface: 558.673	Positive charged surface: 285.328	Negative charged surface: 273.345	Volume: 316.875
Hydrophobic surface: 490.841	Hydrophilic surface: 67.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.