MMsINC Database Search


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MMsINC code: MMs01341997

Type: Neutral
Formula: C₂₃H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1nc2c(n1-c1ccccc1)cccc2

InChI:

InChI=1/C23H19N3O2S/c1-16(27)17-11-13-18(14-12-17)24-22(28)15-29-23-25-20-9-5-6-10-21(20)26(23)19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.726 kcal/mol

Physical Properties
Molecular Weight: 401.49 g/mol	logS: -7.45429	SlogP: 4.9589	Reactive groups: 0

Topological Properties
Globularity: 0.0242525	Sterimol/B1: 3.39412	Sterimol/B2: 3.58328	Sterimol/B3: 6.11368
Sterimol/B4: 6.44419	Sterimol/L: 20.6469

Surface and Volume Properties
Accessible surface: 696.974	Positive charged surface: 388.202	Negative charged surface: 308.772	Volume: 379.625
Hydrophobic surface: 562.896	Hydrophilic surface: 134.078

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.