MMsINC Database Search


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MMsINC code: MMs01637923

Type: Neutral
Formula: C₂₃H₁₉N₃O₂S

SMILES:

s1cccc1/C(=N\NC(=O)c1ccc(cc1)COc1c2ncccc2ccc1)/C

InChI:

InChI=1/C23H19N3O2S/c1-16(21-8-4-14-29-21)25-26-23(27)19-11-9-17(10-12-19)15-28-20-7-2-5-18-6-3-13-24-22(18)20/h2-14H,15H2,1H3,(H,26,27)/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.458 kcal/mol

Physical Properties
Molecular Weight: 401.49 g/mol	logS: -6.0578	SlogP: 5.2957	Reactive groups: 0

Topological Properties
Globularity: 0.0436096	Sterimol/B1: 2.21113	Sterimol/B2: 4.57321	Sterimol/B3: 4.7973
Sterimol/B4: 6.19581	Sterimol/L: 22.5378

Surface and Volume Properties
Accessible surface: 700.46	Positive charged surface: 369.71	Negative charged surface: 326.072	Volume: 379.375
Hydrophobic surface: 614.81	Hydrophilic surface: 85.65

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.