MMsINC Database Search


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MMsINC code: MMs01145834

Type: Neutral
Formula: C₁₉H₂₅FN₄OS

SMILES:

s1nc(nc1N1CC(N(CC1)C(=O)CCCC)C)Cc1ccc(F)cc1

InChI:

InChI=1/C19H25FN4OS/c1-3-4-5-18(25)24-11-10-23(13-14(24)2)19-21-17(22-26-19)12-15-6-8-16(20)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.564 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -4.96243	SlogP: 3.49527	Reactive groups: 0

Topological Properties
Globularity: 0.0537255	Sterimol/B1: 3.1525	Sterimol/B2: 3.21453	Sterimol/B3: 4.44057
Sterimol/B4: 8.27292	Sterimol/L: 17.7502

Surface and Volume Properties
Accessible surface: 650.606	Positive charged surface: 469.451	Negative charged surface: 181.155	Volume: 355.5
Hydrophobic surface: 547.427	Hydrophilic surface: 103.179

Pharmacophoric Properties
Hydrogen bond donors: 0	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.