MMsINC Database Search


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MMsINC code: MMs03244065

Type: Neutral
Formula: C₂₁H₁₉N₃S

SMILES:

S(C(n1nnc2c1cccc2)(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19N3S/c1-2-21(17-11-5-3-6-12-17,25-18-13-7-4-8-14-18)24-20-16-10-9-15-19(20)22-23-24/h3-16H,2H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.898 kcal/mol

Physical Properties
Molecular Weight: 345.47 g/mol	logS: -6.21925	SlogP: 5.6462	Reactive groups: 0

Topological Properties
Globularity: 0.17542	Sterimol/B1: 2.09105	Sterimol/B2: 2.52405	Sterimol/B3: 5.37797
Sterimol/B4: 8.66535	Sterimol/L: 15.2589

Surface and Volume Properties
Accessible surface: 552.035	Positive charged surface: 295.459	Negative charged surface: 256.575	Volume: 336.25
Hydrophobic surface: 467.955	Hydrophilic surface: 84.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.