MMsINC Database Search


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MMsINC code: MMs01150943

Type: Neutral
Formula: C₁₉H₂₇FN₄OS

SMILES:

s1nc(nc1N(C(C)C)CCC(=O)NC(CC)C)Cc1ccc(F)cc1

InChI:

InChI=1/C19H27FN4OS/c1-5-14(4)21-18(25)10-11-24(13(2)3)19-22-17(23-26-19)12-15-6-8-16(20)9-7-15/h6-9,13-14H,5,10-12H2,1-4H3,(H,21,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0248 kcal/mol

Physical Properties
Molecular Weight: 378.516 g/mol	logS: -4.74533	SlogP: 3.78757	Reactive groups: 0

Topological Properties
Globularity: 0.109242	Sterimol/B1: 2.1831	Sterimol/B2: 2.78711	Sterimol/B3: 5.23409
Sterimol/B4: 9.69164	Sterimol/L: 16.8742

Surface and Volume Properties
Accessible surface: 684.125	Positive charged surface: 456.061	Negative charged surface: 228.064	Volume: 370.375
Hydrophobic surface: 532.233	Hydrophilic surface: 151.892

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.