MMsINC Database Search


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MMsINC code: MMs01015415

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nc2c(n1CC(=O)Nc1cc(ccc1)CC)cncc2

InChI:

InChI=1/C23H21FN4OS/c1-2-16-4-3-5-19(12-16)26-22(29)14-28-21-13-25-11-10-20(21)27-23(28)30-15-17-6-8-18(24)9-7-17/h3-13H,2,14-15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3287 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -7.11204	SlogP: 5.59657	Reactive groups: 0

Topological Properties
Globularity: 0.0747992	Sterimol/B1: 2.83258	Sterimol/B2: 4.97913	Sterimol/B3: 5.03124
Sterimol/B4: 10.3044	Sterimol/L: 17.7921

Surface and Volume Properties
Accessible surface: 722.036	Positive charged surface: 445.92	Negative charged surface: 276.117	Volume: 393.625
Hydrophobic surface: 598.394	Hydrophilic surface: 123.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.