MMsINC Database Search


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MMsINC code: MMs00876129

Type: Neutral
Formula: C₂₂H₁₈FN₃OS

SMILES:

S(C(C(=O)C)C)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(F)cc1

InChI:

InChI=1/C22H18FN3OS/c1-14(27)15(2)28-22-20-19(16-6-4-3-5-7-16)12-26(21(20)24-13-25-22)18-10-8-17(23)9-11-18/h3-13,15H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.699 kcal/mol

Physical Properties
Molecular Weight: 391.47 g/mol	logS: -8.25251	SlogP: 5.2962	Reactive groups: 0

Topological Properties
Globularity: 0.0619103	Sterimol/B1: 2.32979	Sterimol/B2: 3.23481	Sterimol/B3: 4.59125
Sterimol/B4: 9.12073	Sterimol/L: 17.9149

Surface and Volume Properties
Accessible surface: 639.87	Positive charged surface: 366.139	Negative charged surface: 268.63	Volume: 362.375
Hydrophobic surface: 524.865	Hydrophilic surface: 115.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.