MMsINC Database Search


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MMsINC code: MMs01453743

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4435 kcal/mol

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

Topological Properties
Globularity: 0.0619474	Sterimol/B1: 3.25016	Sterimol/B2: 3.9089	Sterimol/B3: 4.89857
Sterimol/B4: 8.62463	Sterimol/L: 16.3725

Surface and Volume Properties
Accessible surface: 619.784	Positive charged surface: 345.944	Negative charged surface: 263.039	Volume: 354.125
Hydrophobic surface: 549.689	Hydrophilic surface: 70.095

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.