MMsINC Database Search


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MMsINC code: MMs02590599

Type: Neutral
Formula: C₁₇H₁₉N₃OS

SMILES:

S\C(=N/N=C/c1ccccc1OCc1ccc(cc1)C)\NC

InChI:

InChI=1/C17H19N3OS/c1-13-7-9-14(10-8-13)12-21-16-6-4-3-5-15(16)11-19-20-17(22)18-2/h3-11H,12H2,1-2H3,(H2,18,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6196 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -5.20164	SlogP: 3.67952	Reactive groups: 0

Topological Properties
Globularity: 0.0618963	Sterimol/B1: 2.51782	Sterimol/B2: 3.6161	Sterimol/B3: 3.62034
Sterimol/B4: 8.08126	Sterimol/L: 14.8495

Surface and Volume Properties
Accessible surface: 550.83	Positive charged surface: 386.32	Negative charged surface: 164.511	Volume: 311.5
Hydrophobic surface: 462.142	Hydrophilic surface: 88.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.