MMsINC Database Search


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MMsINC code: MMs00318736

Type: Neutral
Formula: C₁₆H₁₉N₃OS

SMILES:

s1cccc1CNC(=O)c1ccc(nc1)N1CCCCC1

InChI:

InChI=1/C16H19N3OS/c20-16(18-12-14-5-4-10-21-14)13-6-7-15(17-11-13)19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4623 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -2.84026	SlogP: 3.3298	Reactive groups: 0

Topological Properties
Globularity: 0.0356054	Sterimol/B1: 2.61269	Sterimol/B2: 2.70398	Sterimol/B3: 4.47939
Sterimol/B4: 6.61354	Sterimol/L: 17.0369

Surface and Volume Properties
Accessible surface: 560.507	Positive charged surface: 366.726	Negative charged surface: 193.78	Volume: 293.25
Hydrophobic surface: 490.464	Hydrophilic surface: 70.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.