MMsINC Database Search


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MMsINC code: MMs01439107

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

s1c2ncnc(NCCOc3ccccc3OC)c2c(C)c1C

InChI:

InChI=1/C17H19N3O2S/c1-11-12(2)23-17-15(11)16(19-10-20-17)18-8-9-22-14-7-5-4-6-13(14)21-3/h4-7,10H,8-9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8623 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -5.02935	SlogP: 3.80764	Reactive groups: 0

Topological Properties
Globularity: 0.137211	Sterimol/B1: 3.10316	Sterimol/B2: 3.72031	Sterimol/B3: 5.77858
Sterimol/B4: 6.51594	Sterimol/L: 15.6845

Surface and Volume Properties
Accessible surface: 581.975	Positive charged surface: 394.488	Negative charged surface: 182.106	Volume: 312.125
Hydrophobic surface: 489.604	Hydrophilic surface: 92.371

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.