MMsINC Database Search


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MMsINC code: MMs01008417

Type: Neutral
Formula: C₂₁H₁₈FN₃S

SMILES:

s1cccc1C1=NC(=Nc2cc(ccc2N1)C(C)C)c1ccc(F)cc1

InChI:

InChI=1/C21H18FN3S/c1-13(2)15-7-10-17-18(12-15)24-20(14-5-8-16(22)9-6-14)25-21(23-17)19-4-3-11-26-19/h3-13H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2173 kcal/mol

Physical Properties
Molecular Weight: 363.46 g/mol	logS: -7.48399	SlogP: 5.9612	Reactive groups: 0

Topological Properties
Globularity: 0.0290652	Sterimol/B1: 2.3749	Sterimol/B2: 4.87434	Sterimol/B3: 6.77265
Sterimol/B4: 7.29847	Sterimol/L: 15.2773

Surface and Volume Properties
Accessible surface: 614.781	Positive charged surface: 313.3	Negative charged surface: 301.482	Volume: 346.125
Hydrophobic surface: 545.115	Hydrophilic surface: 69.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.