MMsINC Database Search


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MMsINC code: MMs02622876

Type: Neutral
Formula: C₂₃H₁₇FN₄S

SMILES:

S\1c2c(N/C/1=N/N=C/c1c3c(n(c1)Cc1ccccc1F)cccc3)cccc2

InChI:

InChI=1/C23H17FN4S/c24-19-9-3-1-7-16(19)14-28-15-17(18-8-2-5-11-21(18)28)13-25-27-23-26-20-10-4-6-12-22(20)29-23/h1-13,15H,14H2,(H,26,27)/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5119 kcal/mol

Physical Properties
Molecular Weight: 400.481 g/mol	logS: -6.56616	SlogP: 6.0028	Reactive groups: 0

Topological Properties
Globularity: 0.0472483	Sterimol/B1: 2.98405	Sterimol/B2: 4.81985	Sterimol/B3: 5.2516
Sterimol/B4: 5.34889	Sterimol/L: 19.5749

Surface and Volume Properties
Accessible surface: 667.493	Positive charged surface: 357.031	Negative charged surface: 305.632	Volume: 375.125
Hydrophobic surface: 533.96	Hydrophilic surface: 133.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.