MMsINC Database Search


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MMsINC code: MMs01866627

Type: Neutral
Formula: C₂₁H₁₈FN₅OS

SMILES:

S(CC(=O)Nc1cc(F)c(cc1)C)c1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C21H18FN5OS/c1-14-7-8-16(9-18(14)22)26-19(28)12-29-21-17-10-25-27(20(17)23-13-24-21)11-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6191 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -6.78141	SlogP: 4.31932	Reactive groups: 0

Topological Properties
Globularity: 0.0376813	Sterimol/B1: 3.63862	Sterimol/B2: 3.64571	Sterimol/B3: 4.54181
Sterimol/B4: 4.90137	Sterimol/L: 21.4024

Surface and Volume Properties
Accessible surface: 690.285	Positive charged surface: 430.425	Negative charged surface: 254.499	Volume: 371.25
Hydrophobic surface: 544.757	Hydrophilic surface: 145.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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.