MMsINC Database Search


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MMsINC code: MMs00080973

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S(C(C)C)c1nc2c(n1CCOc1ccccc1OC)cccc2

InChI:

InChI=1/C19H22N2O2S/c1-14(2)24-19-20-15-8-4-5-9-16(15)21(19)12-13-23-18-11-7-6-10-17(18)22-3/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.905 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -5.87125	SlogP: 4.8908	Reactive groups: 0

Topological Properties
Globularity: 0.122048	Sterimol/B1: 3.74373	Sterimol/B2: 3.92465	Sterimol/B3: 5.56801
Sterimol/B4: 9.13261	Sterimol/L: 14.9273

Surface and Volume Properties
Accessible surface: 635.28	Positive charged surface: 418.468	Negative charged surface: 216.812	Volume: 339.375
Hydrophobic surface: 541.546	Hydrophilic surface: 93.734

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.