MMsINC Database Search


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MMsINC code: MMs01010456

Type: Neutral
Formula: C₂₀H₁₆FN₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=C2)c1ccc(F)cc1

InChI:

InChI=1/C20H16FN3O2S/c1-14-5-6-15(19-13-24-11-3-2-4-20(24)22-19)12-18(14)23-27(25,26)17-9-7-16(21)8-10-17/h2-13,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4726 kcal/mol

Physical Properties
Molecular Weight: 381.431 g/mol	logS: -5.12819	SlogP: 4.29592	Reactive groups: 0

Topological Properties
Globularity: 0.136292	Sterimol/B1: 2.31665	Sterimol/B2: 4.39069	Sterimol/B3: 4.70696
Sterimol/B4: 8.16497	Sterimol/L: 15.5368

Surface and Volume Properties
Accessible surface: 603.094	Positive charged surface: 290.222	Negative charged surface: 312.872	Volume: 338
Hydrophobic surface: 503.53	Hydrophilic surface: 99.564

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.