MMsINC Database Search


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MMsINC code: MMs01929063

Type: Neutral
Formula: C₂₀H₁₉FN₄O₂S

SMILES:

S(=O)(=O)(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)c1ccc(F)cc1

InChI:

InChI=1/C20H19FN4O2S/c1-3-10-25-20-17(12-14-11-13(2)4-9-18(14)22-20)19(23-25)24-28(26,27)16-7-5-15(21)6-8-16/h4-9,11-12H,3,10H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2509 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.65819	SlogP: 4.50922	Reactive groups: 0

Topological Properties
Globularity: 0.088534	Sterimol/B1: 2.09723	Sterimol/B2: 4.03954	Sterimol/B3: 4.83806
Sterimol/B4: 10.251	Sterimol/L: 16.4709

Surface and Volume Properties
Accessible surface: 626.989	Positive charged surface: 341.701	Negative charged surface: 274.92	Volume: 356.25
Hydrophobic surface: 497.942	Hydrophilic surface: 129.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.