MMsINC Database Search


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MMsINC code: MMs01015383

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1ccc(cc1)C)c1nc2c(n1CC(=O)Nc1cc(F)c(cc1)C)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8926 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -6.75729	SlogP: 5.65104	Reactive groups: 0

Topological Properties
Globularity: 0.0896979	Sterimol/B1: 3.04299	Sterimol/B2: 3.85393	Sterimol/B3: 3.87331
Sterimol/B4: 11.9181	Sterimol/L: 17.7311

Surface and Volume Properties
Accessible surface: 721.635	Positive charged surface: 444.646	Negative charged surface: 276.989	Volume: 395.875
Hydrophobic surface: 624.806	Hydrophilic surface: 96.829

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.