MMsINC Database Search


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MMsINC code: MMs02097959

Type: Neutral
Formula: C₂₃H₂₂FN₃O₂S

SMILES:

S(=O)(=O)(Nc1c2ncn(c2cc(C)c1C)Cc1ccc(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C23H22FN3O2S/c1-15-4-6-18(7-5-15)13-27-14-25-23-21(27)12-16(2)17(3)22(23)26-30(28,29)20-10-8-19(24)9-11-20/h4-12,14,26H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.341 kcal/mol

Physical Properties
Molecular Weight: 423.512 g/mol	logS: -6.53162	SlogP: 5.21616	Reactive groups: 0

Topological Properties
Globularity: 0.185044	Sterimol/B1: 2.36765	Sterimol/B2: 5.52423	Sterimol/B3: 6.60366
Sterimol/B4: 8.12658	Sterimol/L: 15.4231

Surface and Volume Properties
Accessible surface: 655.973	Positive charged surface: 356.616	Negative charged surface: 299.358	Volume: 386.125
Hydrophobic surface: 576.404	Hydrophilic surface: 79.569

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.