MMsINC Database Search


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MMsINC code: MMs01453745

Type: Neutral
Formula: C₂₁H₁₉FN₄S

SMILES:

s1c2nc(nc(NC(C)c3ccc(F)cc3)c2c(C)c1C)-c1cccnc1

InChI:

InChI=1/C21H19FN4S/c1-12-14(3)27-21-18(12)20(24-13(2)15-6-8-17(22)9-7-15)25-19(26-21)16-5-4-10-23-11-16/h4-11,13H,1-3H3,(H,24,25,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4379 kcal/mol

Physical Properties
Molecular Weight: 378.475 g/mol	logS: -6.95186	SlogP: 5.77784	Reactive groups: 0

Topological Properties
Globularity: 0.0603553	Sterimol/B1: 3.4826	Sterimol/B2: 3.79963	Sterimol/B3: 5.03178
Sterimol/B4: 8.30067	Sterimol/L: 16.4976

Surface and Volume Properties
Accessible surface: 625.034	Positive charged surface: 351.294	Negative charged surface: 262.939	Volume: 355.125
Hydrophobic surface: 555.74	Hydrophilic surface: 69.294

Pharmacophoric Properties
Hydrogen bond donors: 1	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.