MMsINC Database Search


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MMsINC code: MMs02098293

Type: Neutral
Formula: C₁₆H₁₉N₃OS

SMILES:

S1CCN(CC1)c1nc(nc(c1)COC)-c1ccccc1

InChI:

InChI=1/C16H19N3OS/c1-20-12-14-11-15(19-7-9-21-10-8-19)18-16(17-14)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8311 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -4.62191	SlogP: 3.1096	Reactive groups: 0

Topological Properties
Globularity: 0.0417932	Sterimol/B1: 2.04396	Sterimol/B2: 3.0601	Sterimol/B3: 3.41584
Sterimol/B4: 10.9873	Sterimol/L: 14.1671

Surface and Volume Properties
Accessible surface: 555.471	Positive charged surface: 397.256	Negative charged surface: 152.245	Volume: 294.875
Hydrophobic surface: 471.62	Hydrophilic surface: 83.851

Pharmacophoric Properties
Hydrogen bond donors: 0	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.