MMsINC Database Search


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MMsINC code: MMs01013909

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nc2ncccc2n1CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C23H21FN4OS/c1-16-4-6-17(7-5-16)13-26-21(29)14-28-20-3-2-12-25-22(20)27-23(28)30-15-18-8-10-19(24)11-9-18/h2-12H,13-15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8477 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -7.77792	SlogP: 5.28672	Reactive groups: 0

Topological Properties
Globularity: 0.0452901	Sterimol/B1: 2.88993	Sterimol/B2: 4.21134	Sterimol/B3: 5.19365
Sterimol/B4: 10.397	Sterimol/L: 17.7796

Surface and Volume Properties
Accessible surface: 734.857	Positive charged surface: 431.932	Negative charged surface: 302.925	Volume: 394.625
Hydrophobic surface: 620.408	Hydrophilic surface: 114.449

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.