MMsINC Database Search


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MMsINC code: MMs01258397

Type: Neutral
Formula: C₂₃H₁₉FN₄OS

SMILES:

S(C(C(=O)c1ccc(cc1)C)C)c1nnc(n1-c1ccccc1F)-c1cccnc1

InChI:

InChI=1/C23H19FN4OS/c1-15-9-11-17(12-10-15)21(29)16(2)30-23-27-26-22(18-6-5-13-25-14-18)28(23)20-8-4-3-7-19(20)24/h3-14,16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.484 kcal/mol

Physical Properties
Molecular Weight: 418.496 g/mol	logS: -7.94727	SlogP: 5.14032	Reactive groups: 0

Topological Properties
Globularity: 0.048215	Sterimol/B1: 2.99016	Sterimol/B2: 4.81037	Sterimol/B3: 5.10794
Sterimol/B4: 6.89952	Sterimol/L: 19.5781

Surface and Volume Properties
Accessible surface: 677.459	Positive charged surface: 363.048	Negative charged surface: 314.411	Volume: 387.75
Hydrophobic surface: 559.881	Hydrophilic surface: 117.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.