MMsINC Database Search


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MMsINC code: MMs01053287

Type: Neutral
Formula: C₂₁H₁₈FN₃OS

SMILES:

S(Cc1ccc(F)cc1)c1nc2cccnc2n1Cc1cc(OC)ccc1

InChI:

InChI=1/C21H18FN3OS/c1-26-18-5-2-4-16(12-18)13-25-20-19(6-3-11-23-20)24-21(25)27-14-15-7-9-17(22)10-8-15/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4471 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -7.18181	SlogP: 5.4524	Reactive groups: 0

Topological Properties
Globularity: 0.0764462	Sterimol/B1: 2.38733	Sterimol/B2: 2.59084	Sterimol/B3: 4.82691
Sterimol/B4: 9.9208	Sterimol/L: 17.4202

Surface and Volume Properties
Accessible surface: 648.998	Positive charged surface: 412.143	Negative charged surface: 236.855	Volume: 355.75
Hydrophobic surface: 581.539	Hydrophilic surface: 67.459

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.