MMsINC Database Search


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MMsINC code: MMs02045103

Type: Neutral
Formula: C₂₁H₁₆FN₅OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1ncnc2n(ncc12)-c1ccc(F)cc1

InChI:

InChI=1/C21H16FN5OS/c22-15-5-7-16(8-6-15)27-20-17(11-25-27)21(24-13-23-20)29-12-19(28)26-10-9-14-3-1-2-4-18(14)26/h1-8,11,13H,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.263 kcal/mol

Physical Properties
Molecular Weight: 405.457 g/mol	logS: -6.75478	SlogP: 3.63597	Reactive groups: 0

Topological Properties
Globularity: 0.00983925	Sterimol/B1: 2.494	Sterimol/B2: 2.51033	Sterimol/B3: 2.97962
Sterimol/B4: 7.74374	Sterimol/L: 19.7011

Surface and Volume Properties
Accessible surface: 644.745	Positive charged surface: 378.947	Negative charged surface: 260.262	Volume: 359
Hydrophobic surface: 521.829	Hydrophilic surface: 122.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.