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MMsINC code: MMs00236554

Type: Neutral
Formula: C₂₃H₂₁N₃OS

SMILES:

S(CC(=O)c1ccc(cc1)C)c1ncccc1-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C23H21N3OS/c1-14-6-8-17(9-7-14)21(27)13-28-23-18(5-4-10-24-23)22-25-19-11-15(2)16(3)12-20(19)26-22/h4-12H,13H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.874 kcal/mol

Physical Properties
Molecular Weight: 387.507 g/mol	logS: -8.08577	SlogP: 5.52516	Reactive groups: 0

Topological Properties
Globularity: 0.00487649	Sterimol/B1: 2.37698	Sterimol/B2: 2.51225	Sterimol/B3: 4.08933
Sterimol/B4: 8.87858	Sterimol/L: 20.1346

Surface and Volume Properties
Accessible surface: 683.695	Positive charged surface: 417.81	Negative charged surface: 265.885	Volume: 378.375
Hydrophobic surface: 595.925	Hydrophilic surface: 87.77

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.