MMsINC Database Search


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MMsINC code: MMs01988975

Type: Neutral
Formula: C₁₈H₁₇FN₄OS

SMILES:

S(C(N)=N)c1c2c(n(c1)CCNC(=O)c1ccc(F)cc1)cccc2

InChI:

InChI=1/C18H17FN4OS/c19-13-7-5-12(6-8-13)17(24)22-9-10-23-11-16(25-18(20)21)14-3-1-2-4-15(14)23/h1-8,11H,9-10H2,(H3,20,21)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7617 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -5.36092	SlogP: 3.46237	Reactive groups: 0

Topological Properties
Globularity: 0.066338	Sterimol/B1: 2.87337	Sterimol/B2: 2.99271	Sterimol/B3: 4.4746
Sterimol/B4: 7.7863	Sterimol/L: 18.1811

Surface and Volume Properties
Accessible surface: 608.864	Positive charged surface: 323.447	Negative charged surface: 282.621	Volume: 326.125
Hydrophobic surface: 449.495	Hydrophilic surface: 159.369

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.