MMsINC Database Search


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MMsINC code: MMs01146424

Type: Neutral
Formula: C₁₉H₂₅FN₄OS

SMILES:

s1nc(nc1N1CC(CCC1)C(=O)NCC(C)C)Cc1ccc(F)cc1

InChI:

InChI=1/C19H25FN4OS/c1-13(2)11-21-18(25)15-4-3-9-24(12-15)19-22-17(23-26-19)10-14-5-7-16(20)8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,21,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0937 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -4.39241	SlogP: 3.25657	Reactive groups: 0

Topological Properties
Globularity: 0.0482272	Sterimol/B1: 2.37663	Sterimol/B2: 3.9	Sterimol/B3: 4.04117
Sterimol/B4: 8.12462	Sterimol/L: 18.907

Surface and Volume Properties
Accessible surface: 657.619	Positive charged surface: 453.381	Negative charged surface: 204.238	Volume: 357.75
Hydrophobic surface: 537.217	Hydrophilic surface: 120.402

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.